OCDocker.Ligand module

Sets of classes and functions that are used to process all content related to the ligand.

Usage:

import OCDocker.Ligand as ocl

class OCDocker.Ligand.Ligand(molecule, name, sanitize=True, normalize_smiles_with_openbabel=False, from_json_descriptors='', embed_max_attempts=10, etkdg_max_attempts=1000)

Bases: object

Represents a ligand (small molecule) with computed molecular descriptors.

This class loads ligand structures from various file formats (PDB, SDF, MOL, MOL2, SMILES) or accepts RDKit molecule objects, and computes a wide range of molecular descriptors including 2D descriptors (BalabanJ, BertzCT, etc.) and 3D descriptors (RadiusOfGyration, Asphericity, etc.).

Parameters:

• molecule (str | rdkit.Chem.rdchem.Mol) – Path to a molecule file or an RDKit molecule object.

• name (str) – Name identifier for the ligand.

• sanitize (bool, optional) – Whether to sanitize the molecule after loading, by default True.

• normalize_smiles_with_openbabel (bool, optional) – If True, normalize problematic SMILES strings with Open Babel before retrying RDKit parsing, by default False.

• from_json_descriptors (str, optional) – Path to JSON file containing pre-computed descriptors, by default “”.

• embed_max_attempts (int, optional) – Maximum number of RDKit embedding attempts (outer loop), by default 10.

• etkdg_max_attempts (int, optional) – RDKit ETKDG internal attempts (maxAttempts/maxIterations), by default 1000.

RadiusOfGyration: float | None

FpDensityMorgan1: float | None

FpDensityMorgan2: float | None

FpDensityMorgan3: float | None

__init__(molecule, name, sanitize=True, normalize_smiles_with_openbabel=False, from_json_descriptors='', embed_max_attempts=10, etkdg_max_attempts=1000)

Constructor for the Ligand class.

Parameters:

• molecule (str | rdkit.Chem.rdchem.Mol) – The molecule to be processed. If a string is provided, it is assumed to be a path to a molecule file (pdb/sdf/mol/mol2). If a rdkit.Chem.rdchem.Mol object is provided, it is assumed to be a molecule object.

• name (str) – The name of the molecule.

• sanitize (bool) – If True, the molecule will be sanitized.

• normalize_smiles_with_openbabel (bool) – If True, normalize problematic SMILES strings with Open Babel before retrying RDKit parsing.

• from_json_descriptors (str) – If a path to a json file is provided, the descriptors will be read from the file instead of being computed.

• embed_max_attempts (int, optional) – Maximum number of RDKit embedding attempts (outer loop), by default 10.

• etkdg_max_attempts (int, optional) – RDKit ETKDG internal attempts (maxAttempts/maxIterations), by default 1000.

Raises:

ValueError – If the ligand name is invalid or the molecule cannot be loaded.

Return type:

None

path: str

molecule: rdkit.Chem.rdchem.Mol

box_path: str

from_json_descriptors: str

sanitize: bool

normalize_smiles_with_openbabel: bool

name: str

__repr__()

Return a string representation of the Ligand object.

Returns:

A string representation of the Ligand object.

Return type:

str

create_box(centroid=None, save_path='', box_length=2.9, overwrite=False)

Create a box file to be used by docking software.

Parameters:

• centroid (tuple | None, optional) – The centroid of the box. If not provided, the centroid of the molecule will be used. (default is None) [WARNING]: Since normally when creating the box the molecule is not yet docked, the centroid of the molecule might not be the best option. Preferably, provide the centroid of the receptor binding site which should be determined beforehand.

• save_path (str, optional) – The path to save the box file. If not provided, the box file will be saved in the same path as the molecule. (default is “”, which turns into self.box_path)

• box_length (float, optional) – The length of the box. (default is 2.9)

• overwrite (bool, optional) – Flag to allow, or not, the overwrite of the box file. (default is False)

Returns:

If the box file was created, return None. If fails, return the exit code of the command (based on the Error.py code table).

Return type:

int | None

get_centroid(sanitize=True)

Get the centroid of the molecule.

Parameters:

sanitize (bool, optional) – Flag to allow, or not, molecules sanitization. (default is True)

Returns:

The centroid of the molecule.

Return type:

rdkit.Geometry.rdGeometry.Point3D

get_descriptors()

Return the descriptors for the Ligand object.

Returns:

A dictionary of the descriptors for the Ligand object.

Return type:

Dict[str, Union[int, float]]

is_same_molecule(molecule, sanitize=True)

Compare two molecules to check if they are the same using their MACCSkeys.

Parameters:

• molecule (rdkit.Chem.rdchem.Mol | ocl.Ligand) – The molecule to compare with.

• sanitize (bool, optional) – Flag to allow, or not, molecules sanitization. (default is True)

Returns:

If both molecules are the same, return True. If both molecules are not the same, return False. If fails, return an error code.

Return type:

bool | int

is_same_molecule_SMILES(molecule, sanitize=True)

Compare two molecules to check if they are the same using their SMILES and FpDensityMorgan 1 2 and 3.

Parameters:

• molecule (rdkit.Chem.rdchem.Mol | ocl.Ligand) – The molecule to compare with.

• sanitize (bool, optional) – Flag to allow, or not, molecules sanitization. (default is True)

Returns:

If both molecules are the same, return True. If both molecules are not the same, return False. If fails, return an error code.

Return type:

bool | int

is_valid()

Check if a Ligand object is valid.

Returns:

True if the Ligand object is valid, False otherwise.

Return type:

bool

print_attributes()

Print all attributes of the ligand to stdout.

Displays the ligand’s name, molecule object, and all computed molecular descriptors (BalabanJ, BertzCT, RadiusOfGyration, etc.) in a formatted, aligned table.

Return type:

None

to_dict()

Return all the properties for the Ligand object.

Returns:

A dictionary of all the properties for the Ligand object.

Return type:

Dict[str, Union[int, float, str]]

to_json(overwrite=False)

Stores the descriptors as json to avoid the necessity of evaluate them many times.

Parameters:

overwrite (bool, optional) – If True, the json file will be overwritten, by default False.

Returns:

The exit code of the command (based on the Error.py code table).

Return type:

int

to_smiles()

Return the smiles of the molecule.

Returns:

The smiles of the molecule, if fails the exit code of the command (based on the Error.py code table).

Return type:

str | int

descriptors_names = {'AUTOCORR2D_': range(1, 193), 'BCUT2D_': ['CHGHI', 'CHGLO', 'LOGPHI', 'LOGPLOW', 'MRHI', 'MRLOW', 'MWHI', 'MWLOW'], 'Chi': ['0', '0v', '0n', '1', '1v', '1n', '2v', '2n', '3v', '3n', '4v', '4n'], 'EState_VSA': range(1, 12), 'FpDensityMorgan': range(1, 4), 'Kappa': range(1, 4), 'Mol': ['LogP', 'MR', 'Wt'], 'NPR': range(1, 3), 'Num': ['AliphaticCarbocycles', 'AliphaticHeterocycles', 'AliphaticRings', 'AromaticCarbocycles', 'AromaticHeterocycles', 'AromaticRings', 'HAcceptors', 'HDonors', 'Heteroatoms', 'RadicalElectrons', 'RotatableBonds', 'SaturatedCarbocycles', 'SaturatedHeterocycles', 'SaturatedRings', 'ValenceElectrons'], 'PEOE_VSA': range(1, 15), 'PMI': range(1, 4), 'SMR_VSA': range(1, 11), 'SlogP_VSA': range(1, 13), 'VSA_EState': range(1, 11), 'fr_': ['Al_COO', 'Al_OH', 'Al_OH_noTert', 'ArN', 'Ar_COO', 'Ar_N', 'Ar_NH', 'Ar_OH', 'COO', 'COO2', 'C_O', 'C_O_noCOO', 'C_S', 'HOCCN', 'Imine', 'NH0', 'NH1', 'NH2', 'N_O', 'Ndealkylation1', 'Ndealkylation2', 'Nhpyrrole', 'SH', 'aldehyde', 'alkyl_carbamate', 'alkyl_halide', 'allylic_oxid', 'amide', 'amidine', 'aniline', 'aryl_methyl', 'azide', 'azo', 'barbitur', 'benzene', 'benzodiazepine', 'bicyclic', 'diazo', 'dihydropyridine', 'epoxide', 'ester', 'ether', 'furan', 'guanido', 'halogen', 'hdrzine', 'hdrzone', 'imidazole', 'imide', 'isocyan', 'isothiocyan', 'ketone', 'ketone_Topliss', 'lactam', 'lactone', 'methoxy', 'morpholine', 'nitrile', 'nitro', 'nitro_arom', 'nitro_arom_nonortho', 'nitroso', 'oxazole', 'oxime', 'para_hydroxylation', 'phenol', 'phenol_noOrthoHbond', 'phos_acid', 'phos_ester', 'piperdine', 'piperzine', 'priamide', 'prisulfonamd', 'pyridine', 'quatN', 'sulfide', 'sulfonamd', 'sulfone', 'term_acetylene', 'tetrazole', 'thiazole', 'thiocyan', 'thiophene', 'unbrch_alkane', 'urea']}

single_descriptors = ['BalabanJ', 'BertzCT', 'ExactMolWt', 'FractionCSP3', 'HallKierAlpha', 'HeavyAtomMolWt', 'HeavyAtomCount', 'LabuteASA', 'TPSA', 'MaxAbsEStateIndex', 'MaxEStateIndex', 'MinAbsEStateIndex', 'MinEStateIndex', 'MaxAbsPartialCharge', 'MaxPartialCharge', 'MinAbsPartialCharge', 'MinPartialCharge', 'qed', 'RingCount', 'Asphericity', 'Eccentricity', 'InertialShapeFactor', 'RadiusOfGyration', 'SpherocityIndex', 'NHOHCount', 'NOCount']

allDescriptors = ['AUTOCORR2D_1', 'AUTOCORR2D_2', 'AUTOCORR2D_3', 'AUTOCORR2D_4', 'AUTOCORR2D_5', 'AUTOCORR2D_6', 'AUTOCORR2D_7', 'AUTOCORR2D_8', 'AUTOCORR2D_9', 'AUTOCORR2D_10', 'AUTOCORR2D_11', 'AUTOCORR2D_12', 'AUTOCORR2D_13', 'AUTOCORR2D_14', 'AUTOCORR2D_15', 'AUTOCORR2D_16', 'AUTOCORR2D_17', 'AUTOCORR2D_18', 'AUTOCORR2D_19', 'AUTOCORR2D_20', 'AUTOCORR2D_21', 'AUTOCORR2D_22', 'AUTOCORR2D_23', 'AUTOCORR2D_24', 'AUTOCORR2D_25', 'AUTOCORR2D_26', 'AUTOCORR2D_27', 'AUTOCORR2D_28', 'AUTOCORR2D_29', 'AUTOCORR2D_30', 'AUTOCORR2D_31', 'AUTOCORR2D_32', 'AUTOCORR2D_33', 'AUTOCORR2D_34', 'AUTOCORR2D_35', 'AUTOCORR2D_36', 'AUTOCORR2D_37', 'AUTOCORR2D_38', 'AUTOCORR2D_39', 'AUTOCORR2D_40', 'AUTOCORR2D_41', 'AUTOCORR2D_42', 'AUTOCORR2D_43', 'AUTOCORR2D_44', 'AUTOCORR2D_45', 'AUTOCORR2D_46', 'AUTOCORR2D_47', 'AUTOCORR2D_48', 'AUTOCORR2D_49', 'AUTOCORR2D_50', 'AUTOCORR2D_51', 'AUTOCORR2D_52', 'AUTOCORR2D_53', 'AUTOCORR2D_54', 'AUTOCORR2D_55', 'AUTOCORR2D_56', 'AUTOCORR2D_57', 'AUTOCORR2D_58', 'AUTOCORR2D_59', 'AUTOCORR2D_60', 'AUTOCORR2D_61', 'AUTOCORR2D_62', 'AUTOCORR2D_63', 'AUTOCORR2D_64', 'AUTOCORR2D_65', 'AUTOCORR2D_66', 'AUTOCORR2D_67', 'AUTOCORR2D_68', 'AUTOCORR2D_69', 'AUTOCORR2D_70', 'AUTOCORR2D_71', 'AUTOCORR2D_72', 'AUTOCORR2D_73', 'AUTOCORR2D_74', 'AUTOCORR2D_75', 'AUTOCORR2D_76', 'AUTOCORR2D_77', 'AUTOCORR2D_78', 'AUTOCORR2D_79', 'AUTOCORR2D_80', 'AUTOCORR2D_81', 'AUTOCORR2D_82', 'AUTOCORR2D_83', 'AUTOCORR2D_84', 'AUTOCORR2D_85', 'AUTOCORR2D_86', 'AUTOCORR2D_87', 'AUTOCORR2D_88', 'AUTOCORR2D_89', 'AUTOCORR2D_90', 'AUTOCORR2D_91', 'AUTOCORR2D_92', 'AUTOCORR2D_93', 'AUTOCORR2D_94', 'AUTOCORR2D_95', 'AUTOCORR2D_96', 'AUTOCORR2D_97', 'AUTOCORR2D_98', 'AUTOCORR2D_99', 'AUTOCORR2D_100', 'AUTOCORR2D_101', 'AUTOCORR2D_102', 'AUTOCORR2D_103', 'AUTOCORR2D_104', 'AUTOCORR2D_105', 'AUTOCORR2D_106', 'AUTOCORR2D_107', 'AUTOCORR2D_108', 'AUTOCORR2D_109', 'AUTOCORR2D_110', 'AUTOCORR2D_111', 'AUTOCORR2D_112', 'AUTOCORR2D_113', 'AUTOCORR2D_114', 'AUTOCORR2D_115', 'AUTOCORR2D_116', 'AUTOCORR2D_117', 'AUTOCORR2D_118', 'AUTOCORR2D_119', 'AUTOCORR2D_120', 'AUTOCORR2D_121', 'AUTOCORR2D_122', 'AUTOCORR2D_123', 'AUTOCORR2D_124', 'AUTOCORR2D_125', 'AUTOCORR2D_126', 'AUTOCORR2D_127', 'AUTOCORR2D_128', 'AUTOCORR2D_129', 'AUTOCORR2D_130', 'AUTOCORR2D_131', 'AUTOCORR2D_132', 'AUTOCORR2D_133', 'AUTOCORR2D_134', 'AUTOCORR2D_135', 'AUTOCORR2D_136', 'AUTOCORR2D_137', 'AUTOCORR2D_138', 'AUTOCORR2D_139', 'AUTOCORR2D_140', 'AUTOCORR2D_141', 'AUTOCORR2D_142', 'AUTOCORR2D_143', 'AUTOCORR2D_144', 'AUTOCORR2D_145', 'AUTOCORR2D_146', 'AUTOCORR2D_147', 'AUTOCORR2D_148', 'AUTOCORR2D_149', 'AUTOCORR2D_150', 'AUTOCORR2D_151', 'AUTOCORR2D_152', 'AUTOCORR2D_153', 'AUTOCORR2D_154', 'AUTOCORR2D_155', 'AUTOCORR2D_156', 'AUTOCORR2D_157', 'AUTOCORR2D_158', 'AUTOCORR2D_159', 'AUTOCORR2D_160', 'AUTOCORR2D_161', 'AUTOCORR2D_162', 'AUTOCORR2D_163', 'AUTOCORR2D_164', 'AUTOCORR2D_165', 'AUTOCORR2D_166', 'AUTOCORR2D_167', 'AUTOCORR2D_168', 'AUTOCORR2D_169', 'AUTOCORR2D_170', 'AUTOCORR2D_171', 'AUTOCORR2D_172', 'AUTOCORR2D_173', 'AUTOCORR2D_174', 'AUTOCORR2D_175', 'AUTOCORR2D_176', 'AUTOCORR2D_177', 'AUTOCORR2D_178', 'AUTOCORR2D_179', 'AUTOCORR2D_180', 'AUTOCORR2D_181', 'AUTOCORR2D_182', 'AUTOCORR2D_183', 'AUTOCORR2D_184', 'AUTOCORR2D_185', 'AUTOCORR2D_186', 'AUTOCORR2D_187', 'AUTOCORR2D_188', 'AUTOCORR2D_189', 'AUTOCORR2D_190', 'AUTOCORR2D_191', 'AUTOCORR2D_192', 'BCUT2D_CHGHI', 'BCUT2D_CHGLO', 'BCUT2D_LOGPHI', 'BCUT2D_LOGPLOW', 'BCUT2D_MRHI', 'BCUT2D_MRLOW', 'BCUT2D_MWHI', 'BCUT2D_MWLOW', 'fr_Al_COO', 'fr_Al_OH', 'fr_Al_OH_noTert', 'fr_ArN', 'fr_Ar_COO', 'fr_Ar_N', 'fr_Ar_NH', 'fr_Ar_OH', 'fr_COO', 'fr_COO2', 'fr_C_O', 'fr_C_O_noCOO', 'fr_C_S', 'fr_HOCCN', 'fr_Imine', 'fr_NH0', 'fr_NH1', 'fr_NH2', 'fr_N_O', 'fr_Ndealkylation1', 'fr_Ndealkylation2', 'fr_Nhpyrrole', 'fr_SH', 'fr_aldehyde', 'fr_alkyl_carbamate', 'fr_alkyl_halide', 'fr_allylic_oxid', 'fr_amide', 'fr_amidine', 'fr_aniline', 'fr_aryl_methyl', 'fr_azide', 'fr_azo', 'fr_barbitur', 'fr_benzene', 'fr_benzodiazepine', 'fr_bicyclic', 'fr_diazo', 'fr_dihydropyridine', 'fr_epoxide', 'fr_ester', 'fr_ether', 'fr_furan', 'fr_guanido', 'fr_halogen', 'fr_hdrzine', 'fr_hdrzone', 'fr_imidazole', 'fr_imide', 'fr_isocyan', 'fr_isothiocyan', 'fr_ketone', 'fr_ketone_Topliss', 'fr_lactam', 'fr_lactone', 'fr_methoxy', 'fr_morpholine', 'fr_nitrile', 'fr_nitro', 'fr_nitro_arom', 'fr_nitro_arom_nonortho', 'fr_nitroso', 'fr_oxazole', 'fr_oxime', 'fr_para_hydroxylation', 'fr_phenol', 'fr_phenol_noOrthoHbond', 'fr_phos_acid', 'fr_phos_ester', 'fr_piperdine', 'fr_piperzine', 'fr_priamide', 'fr_prisulfonamd', 'fr_pyridine', 'fr_quatN', 'fr_sulfide', 'fr_sulfonamd', 'fr_sulfone', 'fr_term_acetylene', 'fr_tetrazole', 'fr_thiazole', 'fr_thiocyan', 'fr_thiophene', 'fr_unbrch_alkane', 'fr_urea', 'Chi0', 'Chi0v', 'Chi0n', 'Chi1', 'Chi1v', 'Chi1n', 'Chi2v', 'Chi2n', 'Chi3v', 'Chi3n', 'Chi4v', 'Chi4n', 'EState_VSA1', 'EState_VSA2', 'EState_VSA3', 'EState_VSA4', 'EState_VSA5', 'EState_VSA6', 'EState_VSA7', 'EState_VSA8', 'EState_VSA9', 'EState_VSA10', 'EState_VSA11', 'FpDensityMorgan1', 'FpDensityMorgan2', 'FpDensityMorgan3', 'Kappa1', 'Kappa2', 'Kappa3', 'MolLogP', 'MolMR', 'MolWt', 'NumAliphaticCarbocycles', 'NumAliphaticHeterocycles', 'NumAliphaticRings', 'NumAromaticCarbocycles', 'NumAromaticHeterocycles', 'NumAromaticRings', 'NumHAcceptors', 'NumHDonors', 'NumHeteroatoms', 'NumRadicalElectrons', 'NumRotatableBonds', 'NumSaturatedCarbocycles', 'NumSaturatedHeterocycles', 'NumSaturatedRings', 'NumValenceElectrons', 'NPR1', 'NPR2', 'PMI1', 'PMI2', 'PMI3', 'PEOE_VSA1', 'PEOE_VSA2', 'PEOE_VSA3', 'PEOE_VSA4', 'PEOE_VSA5', 'PEOE_VSA6', 'PEOE_VSA7', 'PEOE_VSA8', 'PEOE_VSA9', 'PEOE_VSA10', 'PEOE_VSA11', 'PEOE_VSA12', 'PEOE_VSA13', 'PEOE_VSA14', 'SMR_VSA1', 'SMR_VSA2', 'SMR_VSA3', 'SMR_VSA4', 'SMR_VSA5', 'SMR_VSA6', 'SMR_VSA7', 'SMR_VSA8', 'SMR_VSA9', 'SMR_VSA10', 'SlogP_VSA1', 'SlogP_VSA2', 'SlogP_VSA3', 'SlogP_VSA4', 'SlogP_VSA5', 'SlogP_VSA6', 'SlogP_VSA7', 'SlogP_VSA8', 'SlogP_VSA9', 'SlogP_VSA10', 'SlogP_VSA11', 'SlogP_VSA12', 'VSA_EState1', 'VSA_EState2', 'VSA_EState3', 'VSA_EState4', 'VSA_EState5', 'VSA_EState6', 'VSA_EState7', 'VSA_EState8', 'VSA_EState9', 'VSA_EState10', 'BalabanJ', 'BertzCT', 'ExactMolWt', 'FractionCSP3', 'HallKierAlpha', 'HeavyAtomMolWt', 'HeavyAtomCount', 'LabuteASA', 'TPSA', 'MaxAbsEStateIndex', 'MaxEStateIndex', 'MinAbsEStateIndex', 'MinEStateIndex', 'MaxAbsPartialCharge', 'MaxPartialCharge', 'MinAbsPartialCharge', 'MinPartialCharge', 'qed', 'RingCount', 'Asphericity', 'Eccentricity', 'InertialShapeFactor', 'RadiusOfGyration', 'SpherocityIndex', 'NHOHCount', 'NOCount']

findAUTOCORR2D_1()

Compute the AUTOCORR2D_1 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_1 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_10()

Compute the AUTOCORR2D_10 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_10 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_100()

Compute the AUTOCORR2D_100 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_100 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_101()

Compute the AUTOCORR2D_101 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_101 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_102()

Compute the AUTOCORR2D_102 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_102 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_103()

Compute the AUTOCORR2D_103 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_103 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_104()

Compute the AUTOCORR2D_104 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_104 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_105()

Compute the AUTOCORR2D_105 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_105 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_106()

Compute the AUTOCORR2D_106 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_106 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_107()

Compute the AUTOCORR2D_107 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_107 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_108()

Compute the AUTOCORR2D_108 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_108 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_109()

Compute the AUTOCORR2D_109 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_109 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_11()

Compute the AUTOCORR2D_11 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_11 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_110()

Compute the AUTOCORR2D_110 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_110 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_111()

Compute the AUTOCORR2D_111 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_111 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_112()

Compute the AUTOCORR2D_112 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_112 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_113()

Compute the AUTOCORR2D_113 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_113 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_114()

Compute the AUTOCORR2D_114 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_114 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_115()

Compute the AUTOCORR2D_115 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_115 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_116()

Compute the AUTOCORR2D_116 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_116 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_117()

Compute the AUTOCORR2D_117 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_117 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_118()

Compute the AUTOCORR2D_118 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_118 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_119()

Compute the AUTOCORR2D_119 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_119 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_12()

Compute the AUTOCORR2D_12 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_12 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_120()

Compute the AUTOCORR2D_120 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_120 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_121()

Compute the AUTOCORR2D_121 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_121 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_122()

Compute the AUTOCORR2D_122 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_122 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_123()

Compute the AUTOCORR2D_123 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_123 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_124()

Compute the AUTOCORR2D_124 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_124 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_125()

Compute the AUTOCORR2D_125 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_125 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_126()

Compute the AUTOCORR2D_126 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_126 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_127()

Compute the AUTOCORR2D_127 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_127 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_128()

Compute the AUTOCORR2D_128 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_128 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_129()

Compute the AUTOCORR2D_129 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_129 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_13()

Compute the AUTOCORR2D_13 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_13 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_130()

Compute the AUTOCORR2D_130 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_130 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_131()

Compute the AUTOCORR2D_131 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_131 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_132()

Compute the AUTOCORR2D_132 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_132 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_133()

Compute the AUTOCORR2D_133 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_133 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_134()

Compute the AUTOCORR2D_134 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_134 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_135()

Compute the AUTOCORR2D_135 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_135 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_136()

Compute the AUTOCORR2D_136 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_136 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_137()

Compute the AUTOCORR2D_137 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_137 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_138()

Compute the AUTOCORR2D_138 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_138 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_139()

Compute the AUTOCORR2D_139 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_139 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_14()

Compute the AUTOCORR2D_14 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_14 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_140()

Compute the AUTOCORR2D_140 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_140 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_141()

Compute the AUTOCORR2D_141 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_141 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_142()

Compute the AUTOCORR2D_142 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_142 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_143()

Compute the AUTOCORR2D_143 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_143 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_144()

Compute the AUTOCORR2D_144 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_144 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_145()

Compute the AUTOCORR2D_145 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_145 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_146()

Compute the AUTOCORR2D_146 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_146 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_147()

Compute the AUTOCORR2D_147 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_147 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_148()

Compute the AUTOCORR2D_148 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_148 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_149()

Compute the AUTOCORR2D_149 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_149 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_15()

Compute the AUTOCORR2D_15 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_15 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_150()

Compute the AUTOCORR2D_150 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_150 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_151()

Compute the AUTOCORR2D_151 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_151 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_152()

Compute the AUTOCORR2D_152 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_152 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_153()

Compute the AUTOCORR2D_153 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_153 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_154()

Compute the AUTOCORR2D_154 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_154 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_155()

Compute the AUTOCORR2D_155 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_155 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_156()

Compute the AUTOCORR2D_156 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_156 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_157()

Compute the AUTOCORR2D_157 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_157 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_158()

Compute the AUTOCORR2D_158 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_158 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_159()

Compute the AUTOCORR2D_159 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_159 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_16()

Compute the AUTOCORR2D_16 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_16 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_160()

Compute the AUTOCORR2D_160 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_160 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_161()

Compute the AUTOCORR2D_161 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_161 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_162()

Compute the AUTOCORR2D_162 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_162 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_163()

Compute the AUTOCORR2D_163 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_163 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_164()

Compute the AUTOCORR2D_164 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_164 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_165()

Compute the AUTOCORR2D_165 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_165 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_166()

Compute the AUTOCORR2D_166 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_166 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_167()

Compute the AUTOCORR2D_167 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_167 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_168()

Compute the AUTOCORR2D_168 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_168 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_169()

Compute the AUTOCORR2D_169 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_169 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_17()

Compute the AUTOCORR2D_17 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_17 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_170()

Compute the AUTOCORR2D_170 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_170 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_171()

Compute the AUTOCORR2D_171 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_171 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_172()

Compute the AUTOCORR2D_172 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_172 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_173()

Compute the AUTOCORR2D_173 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_173 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_174()

Compute the AUTOCORR2D_174 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_174 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_175()

Compute the AUTOCORR2D_175 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_175 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_176()

Compute the AUTOCORR2D_176 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_176 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_177()

Compute the AUTOCORR2D_177 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_177 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_178()

Compute the AUTOCORR2D_178 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_178 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_179()

Compute the AUTOCORR2D_179 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_179 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_18()

Compute the AUTOCORR2D_18 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_18 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_180()

Compute the AUTOCORR2D_180 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_180 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_181()

Compute the AUTOCORR2D_181 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_181 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_182()

Compute the AUTOCORR2D_182 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_182 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_183()

Compute the AUTOCORR2D_183 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_183 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_184()

Compute the AUTOCORR2D_184 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_184 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_185()

Compute the AUTOCORR2D_185 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_185 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_186()

Compute the AUTOCORR2D_186 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_186 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_187()

Compute the AUTOCORR2D_187 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_187 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_188()

Compute the AUTOCORR2D_188 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_188 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_189()

Compute the AUTOCORR2D_189 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_189 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_19()

Compute the AUTOCORR2D_19 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_19 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_190()

Compute the AUTOCORR2D_190 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_190 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_191()

Compute the AUTOCORR2D_191 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_191 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_192()

Compute the AUTOCORR2D_192 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_192 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_2()

Compute the AUTOCORR2D_2 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_2 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_20()

Compute the AUTOCORR2D_20 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_20 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_21()

Compute the AUTOCORR2D_21 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_21 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_22()

Compute the AUTOCORR2D_22 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_22 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_23()

Compute the AUTOCORR2D_23 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_23 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_24()

Compute the AUTOCORR2D_24 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_24 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_25()

Compute the AUTOCORR2D_25 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_25 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_26()

Compute the AUTOCORR2D_26 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_26 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_27()

Compute the AUTOCORR2D_27 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_27 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_28()

Compute the AUTOCORR2D_28 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_28 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_29()

Compute the AUTOCORR2D_29 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_29 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_3()

Compute the AUTOCORR2D_3 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_3 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_30()

Compute the AUTOCORR2D_30 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_30 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_31()

Compute the AUTOCORR2D_31 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_31 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_32()

Compute the AUTOCORR2D_32 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_32 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_33()

Compute the AUTOCORR2D_33 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_33 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_34()

Compute the AUTOCORR2D_34 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_34 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_35()

Compute the AUTOCORR2D_35 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_35 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_36()

Compute the AUTOCORR2D_36 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_36 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_37()

Compute the AUTOCORR2D_37 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_37 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_38()

Compute the AUTOCORR2D_38 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_38 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_39()

Compute the AUTOCORR2D_39 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_39 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_4()

Compute the AUTOCORR2D_4 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_4 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_40()

Compute the AUTOCORR2D_40 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_40 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_41()

Compute the AUTOCORR2D_41 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_41 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_42()

Compute the AUTOCORR2D_42 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_42 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_43()

Compute the AUTOCORR2D_43 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_43 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_44()

Compute the AUTOCORR2D_44 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_44 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_45()

Compute the AUTOCORR2D_45 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_45 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_46()

Compute the AUTOCORR2D_46 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_46 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_47()

Compute the AUTOCORR2D_47 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_47 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_48()

Compute the AUTOCORR2D_48 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_48 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_49()

Compute the AUTOCORR2D_49 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_49 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_5()

Compute the AUTOCORR2D_5 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_5 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_50()

Compute the AUTOCORR2D_50 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_50 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_51()

Compute the AUTOCORR2D_51 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_51 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_52()

Compute the AUTOCORR2D_52 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_52 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_53()

Compute the AUTOCORR2D_53 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_53 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_54()

Compute the AUTOCORR2D_54 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_54 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_55()

Compute the AUTOCORR2D_55 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_55 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_56()

Compute the AUTOCORR2D_56 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_56 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_57()

Compute the AUTOCORR2D_57 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_57 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_58()

Compute the AUTOCORR2D_58 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_58 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_59()

Compute the AUTOCORR2D_59 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_59 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_6()

Compute the AUTOCORR2D_6 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_6 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_60()

Compute the AUTOCORR2D_60 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_60 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_61()

Compute the AUTOCORR2D_61 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_61 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_62()

Compute the AUTOCORR2D_62 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_62 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_63()

Compute the AUTOCORR2D_63 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_63 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_64()

Compute the AUTOCORR2D_64 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_64 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_65()

Compute the AUTOCORR2D_65 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_65 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_66()

Compute the AUTOCORR2D_66 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_66 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_67()

Compute the AUTOCORR2D_67 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_67 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_68()

Compute the AUTOCORR2D_68 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_68 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_69()

Compute the AUTOCORR2D_69 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_69 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_7()

Compute the AUTOCORR2D_7 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_7 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_70()

Compute the AUTOCORR2D_70 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_70 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_71()

Compute the AUTOCORR2D_71 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_71 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_72()

Compute the AUTOCORR2D_72 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_72 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_73()

Compute the AUTOCORR2D_73 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_73 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_74()

Compute the AUTOCORR2D_74 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_74 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_75()

Compute the AUTOCORR2D_75 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_75 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_76()

Compute the AUTOCORR2D_76 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_76 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_77()

Compute the AUTOCORR2D_77 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_77 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_78()

Compute the AUTOCORR2D_78 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_78 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_79()

Compute the AUTOCORR2D_79 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_79 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_8()

Compute the AUTOCORR2D_8 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_8 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_80()

Compute the AUTOCORR2D_80 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_80 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_81()

Compute the AUTOCORR2D_81 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_81 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_82()

Compute the AUTOCORR2D_82 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_82 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_83()

Compute the AUTOCORR2D_83 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_83 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_84()

Compute the AUTOCORR2D_84 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_84 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_85()

Compute the AUTOCORR2D_85 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_85 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_86()

Compute the AUTOCORR2D_86 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_86 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_87()

Compute the AUTOCORR2D_87 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_87 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_88()

Compute the AUTOCORR2D_88 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_88 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_89()

Compute the AUTOCORR2D_89 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_89 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_9()

Compute the AUTOCORR2D_9 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_9 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_90()

Compute the AUTOCORR2D_90 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_90 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_91()

Compute the AUTOCORR2D_91 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_91 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_92()

Compute the AUTOCORR2D_92 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_92 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_93()

Compute the AUTOCORR2D_93 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_93 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_94()

Compute the AUTOCORR2D_94 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_94 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_95()

Compute the AUTOCORR2D_95 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_95 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_96()

Compute the AUTOCORR2D_96 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_96 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_97()

Compute the AUTOCORR2D_97 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_97 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_98()

Compute the AUTOCORR2D_98 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_98 value or None if parsing the descriptor fails.

Return type:

float | None

findAUTOCORR2D_99()

Compute the AUTOCORR2D_99 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_99 value or None if parsing the descriptor fails.

Return type:

float | None

findAsphericity()

Compute the Asphericity descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The Asphericity value or None if parsing the descriptor fails.

Return type:

float | None

findBCUT2D_CHGHI()

Compute the BCUT2D_CHGHI descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The BCUT2D_CHGHI value or None if parsing the descriptor fails.

Return type:

float | None

findBCUT2D_CHGLO()

Compute the BCUT2D_CHGLO descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The BCUT2D_CHGLO value or None if parsing the descriptor fails.

Return type:

float | None

findBCUT2D_LOGPHI()

Compute the BCUT2D_LOGPHI descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The BCUT2D_LOGPHI value or None if parsing the descriptor fails.

Return type:

float | None

findBCUT2D_LOGPLOW()

Compute the BCUT2D_LOGPLOW descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The BCUT2D_LOGPLOW value or None if parsing the descriptor fails.

Return type:

float | None

findBCUT2D_MRHI()

Compute the BCUT2D_MRHI descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The BCUT2D_MRHI value or None if parsing the descriptor fails.

Return type:

float | None

findBCUT2D_MRLOW()

Compute the BCUT2D_MRLOW descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The BCUT2D_MRLOW value or None if parsing the descriptor fails.

Return type:

float | None

findBCUT2D_MWHI()

Compute the BCUT2D_MWHI descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The BCUT2D_MWHI value or None if parsing the descriptor fails.

Return type:

float | None

findBCUT2D_MWLOW()

Compute the BCUT2D_MWLOW descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The BCUT2D_MWLOW value or None if parsing the descriptor fails.

Return type:

float | None

findBalabanJ()

Compute the BalabanJ descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The BalabanJ value or None if parsing the descriptor fails.

Return type:

float | None

findBertzCT()

Compute the BertzCT descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The BertzCT value or None if parsing the descriptor fails.

Return type:

float | None

findChi0()

Compute the Chi0 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The Chi0 value or None if parsing the descriptor fails.

Return type:

float | None

findChi0n()

Compute the Chi0n descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The Chi0n value or None if parsing the descriptor fails.

Return type:

float | None

findChi0v()

Compute the Chi0v descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The Chi0v value or None if parsing the descriptor fails.

Return type:

float | None

findChi1()

Compute the Chi1 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The Chi1 value or None if parsing the descriptor fails.

Return type:

float | None

findChi1n()

Compute the Chi1n descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The Chi1n value or None if parsing the descriptor fails.

Return type:

float | None

findChi1v()

Compute the Chi1v descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The Chi1v value or None if parsing the descriptor fails.

Return type:

float | None

findChi2n()

Compute the Chi2n descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The Chi2n value or None if parsing the descriptor fails.

Return type:

float | None

findChi2v()

Compute the Chi2v descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The Chi2v value or None if parsing the descriptor fails.

Return type:

float | None

findChi3n()

Compute the Chi3n descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The Chi3n value or None if parsing the descriptor fails.

Return type:

float | None

findChi3v()

Compute the Chi3v descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The Chi3v value or None if parsing the descriptor fails.

Return type:

float | None

findChi4n()

Compute the Chi4n descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The Chi4n value or None if parsing the descriptor fails.

Return type:

float | None

findChi4v()

Compute the Chi4v descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The Chi4v value or None if parsing the descriptor fails.

Return type:

float | None

findEState_VSA1()

Compute the EState_VSA1 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The EState_VSA1 value or None if parsing the descriptor fails.

Return type:

float | None

findEState_VSA10()

Compute the EState_VSA10 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The EState_VSA10 value or None if parsing the descriptor fails.

Return type:

float | None

findEState_VSA11()

Compute the EState_VSA11 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The EState_VSA11 value or None if parsing the descriptor fails.

Return type:

float | None

findEState_VSA2()

Compute the EState_VSA2 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The EState_VSA2 value or None if parsing the descriptor fails.

Return type:

float | None

findEState_VSA3()

Compute the EState_VSA3 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The EState_VSA3 value or None if parsing the descriptor fails.

Return type:

float | None

findEState_VSA4()

Compute the EState_VSA4 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The EState_VSA4 value or None if parsing the descriptor fails.

Return type:

float | None

findEState_VSA5()

Compute the EState_VSA5 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The EState_VSA5 value or None if parsing the descriptor fails.

Return type:

float | None

findEState_VSA6()

Compute the EState_VSA6 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The EState_VSA6 value or None if parsing the descriptor fails.

Return type:

float | None

findEState_VSA7()

Compute the EState_VSA7 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The EState_VSA7 value or None if parsing the descriptor fails.

Return type:

float | None

findEState_VSA8()

Compute the EState_VSA8 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The EState_VSA8 value or None if parsing the descriptor fails.

Return type:

float | None

findEState_VSA9()

Compute the EState_VSA9 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The EState_VSA9 value or None if parsing the descriptor fails.

Return type:

float | None

findEccentricity()

Compute the Eccentricity descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The Eccentricity value or None if parsing the descriptor fails.

Return type:

float | None

findExactMolWt()

Compute the ExactMolWt descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The ExactMolWt value or None if parsing the descriptor fails.

Return type:

float | None

findFpDensityMorgan1()

Compute the FpDensityMorgan1 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The FpDensityMorgan1 value or None if parsing the descriptor fails.

Return type:

float | None

findFpDensityMorgan2()

Compute the FpDensityMorgan2 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The FpDensityMorgan2 value or None if parsing the descriptor fails.

Return type:

float | None

findFpDensityMorgan3()

Compute the FpDensityMorgan3 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The FpDensityMorgan3 value or None if parsing the descriptor fails.

Return type:

float | None

findFractionCSP3()

Compute the FractionCSP3 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The FractionCSP3 value or None if parsing the descriptor fails.

Return type:

float | None

findHallKierAlpha()

Compute the HallKierAlpha descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The HallKierAlpha value or None if parsing the descriptor fails.

Return type:

float | None

findHeavyAtomCount()

Compute the HeavyAtomCount descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The HeavyAtomCount value or None if parsing the descriptor fails.

Return type:

float | None

findHeavyAtomMolWt()

Compute the HeavyAtomMolWt descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The HeavyAtomMolWt value or None if parsing the descriptor fails.

Return type:

float | None

findInertialShapeFactor()

Compute the InertialShapeFactor descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The InertialShapeFactor value or None if parsing the descriptor fails.

Return type:

float | None

findKappa1()

Compute the Kappa1 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The Kappa1 value or None if parsing the descriptor fails.

Return type:

float | None

findKappa2()

Compute the Kappa2 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The Kappa2 value or None if parsing the descriptor fails.

Return type:

float | None

findKappa3()

Compute the Kappa3 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The Kappa3 value or None if parsing the descriptor fails.

Return type:

float | None

findLabuteASA()

Compute the LabuteASA descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The LabuteASA value or None if parsing the descriptor fails.

Return type:

float | None

findMaxAbsEStateIndex()

Compute the MaxAbsEStateIndex descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The MaxAbsEStateIndex value or None if parsing the descriptor fails.

Return type:

float | None

findMaxAbsPartialCharge()

Compute the MaxAbsPartialCharge descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The MaxAbsPartialCharge value or None if parsing the descriptor fails.

Return type:

float | None

findMaxEStateIndex()

Compute the MaxEStateIndex descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The MaxEStateIndex value or None if parsing the descriptor fails.

Return type:

float | None

findMaxPartialCharge()

Compute the MaxPartialCharge descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The MaxPartialCharge value or None if parsing the descriptor fails.

Return type:

float | None

findMinAbsEStateIndex()

Compute the MinAbsEStateIndex descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The MinAbsEStateIndex value or None if parsing the descriptor fails.

Return type:

float | None

findMinAbsPartialCharge()

Compute the MinAbsPartialCharge descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The MinAbsPartialCharge value or None if parsing the descriptor fails.

Return type:

float | None

findMinEStateIndex()

Compute the MinEStateIndex descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The MinEStateIndex value or None if parsing the descriptor fails.

Return type:

float | None

findMinPartialCharge()

Compute the MinPartialCharge descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The MinPartialCharge value or None if parsing the descriptor fails.

Return type:

float | None

findMolLogP()

Compute the MolLogP descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The MolLogP value or None if parsing the descriptor fails.

Return type:

float | None

findMolMR()

Compute the MolMR descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The MolMR value or None if parsing the descriptor fails.

Return type:

float | None

findMolWt()

Compute the MolWt descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The MolWt value or None if parsing the descriptor fails.

Return type:

float | None

findNHOHCount()

Compute the NHOHCount descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The NHOHCount value or None if parsing the descriptor fails.

Return type:

float | None

findNOCount()

Compute the NOCount descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The NOCount value or None if parsing the descriptor fails.

Return type:

float | None

findNPR1()

Compute the NPR1 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The NPR1 value or None if parsing the descriptor fails.

Return type:

float | None

findNPR2()

Compute the NPR2 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The NPR2 value or None if parsing the descriptor fails.

Return type:

float | None

findNumAliphaticCarbocycles()

Compute the NumAliphaticCarbocycles descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The NumAliphaticCarbocycles value or None if parsing the descriptor fails.

Return type:

float | None

findNumAliphaticHeterocycles()

Compute the NumAliphaticHeterocycles descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The NumAliphaticHeterocycles value or None if parsing the descriptor fails.

Return type:

float | None

findNumAliphaticRings()

Compute the NumAliphaticRings descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The NumAliphaticRings value or None if parsing the descriptor fails.

Return type:

float | None

findNumAromaticCarbocycles()

Compute the NumAromaticCarbocycles descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The NumAromaticCarbocycles value or None if parsing the descriptor fails.

Return type:

float | None

findNumAromaticHeterocycles()

Compute the NumAromaticHeterocycles descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The NumAromaticHeterocycles value or None if parsing the descriptor fails.

Return type:

float | None

findNumAromaticRings()

Compute the NumAromaticRings descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The NumAromaticRings value or None if parsing the descriptor fails.

Return type:

float | None

findNumHAcceptors()

Compute the NumHAcceptors descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The NumHAcceptors value or None if parsing the descriptor fails.

Return type:

float | None

findNumHDonors()

Compute the NumHDonors descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The NumHDonors value or None if parsing the descriptor fails.

Return type:

float | None

findNumHeteroatoms()

Compute the NumHeteroatoms descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The NumHeteroatoms value or None if parsing the descriptor fails.

Return type:

float | None

findNumRadicalElectrons()

Compute the NumRadicalElectrons descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The NumRadicalElectrons value or None if parsing the descriptor fails.

Return type:

float | None

findNumRotatableBonds()

Compute the NumRotatableBonds descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The NumRotatableBonds value or None if parsing the descriptor fails.

Return type:

float | None

findNumSaturatedCarbocycles()

Compute the NumSaturatedCarbocycles descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The NumSaturatedCarbocycles value or None if parsing the descriptor fails.

Return type:

float | None

findNumSaturatedHeterocycles()

Compute the NumSaturatedHeterocycles descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The NumSaturatedHeterocycles value or None if parsing the descriptor fails.

Return type:

float | None

findNumSaturatedRings()

Compute the NumSaturatedRings descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The NumSaturatedRings value or None if parsing the descriptor fails.

Return type:

float | None

findNumValenceElectrons()

Compute the NumValenceElectrons descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The NumValenceElectrons value or None if parsing the descriptor fails.

Return type:

float | None

findPEOE_VSA1()

Compute the PEOE_VSA1 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The PEOE_VSA1 value or None if parsing the descriptor fails.

Return type:

float | None

findPEOE_VSA10()

Compute the PEOE_VSA10 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The PEOE_VSA10 value or None if parsing the descriptor fails.

Return type:

float | None

findPEOE_VSA11()

Compute the PEOE_VSA11 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The PEOE_VSA11 value or None if parsing the descriptor fails.

Return type:

float | None

findPEOE_VSA12()

Compute the PEOE_VSA12 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The PEOE_VSA12 value or None if parsing the descriptor fails.

Return type:

float | None

findPEOE_VSA13()

Compute the PEOE_VSA13 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The PEOE_VSA13 value or None if parsing the descriptor fails.

Return type:

float | None

findPEOE_VSA14()

Compute the PEOE_VSA14 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The PEOE_VSA14 value or None if parsing the descriptor fails.

Return type:

float | None

findPEOE_VSA2()

Compute the PEOE_VSA2 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The PEOE_VSA2 value or None if parsing the descriptor fails.

Return type:

float | None

findPEOE_VSA3()

Compute the PEOE_VSA3 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The PEOE_VSA3 value or None if parsing the descriptor fails.

Return type:

float | None

findPEOE_VSA4()

Compute the PEOE_VSA4 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The PEOE_VSA4 value or None if parsing the descriptor fails.

Return type:

float | None

findPEOE_VSA5()

Compute the PEOE_VSA5 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The PEOE_VSA5 value or None if parsing the descriptor fails.

Return type:

float | None

findPEOE_VSA6()

Compute the PEOE_VSA6 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The PEOE_VSA6 value or None if parsing the descriptor fails.

Return type:

float | None

findPEOE_VSA7()

Compute the PEOE_VSA7 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The PEOE_VSA7 value or None if parsing the descriptor fails.

Return type:

float | None

findPEOE_VSA8()

Compute the PEOE_VSA8 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The PEOE_VSA8 value or None if parsing the descriptor fails.

Return type:

float | None

findPEOE_VSA9()

Compute the PEOE_VSA9 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The PEOE_VSA9 value or None if parsing the descriptor fails.

Return type:

float | None

findPMI1()

Compute the PMI1 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The PMI1 value or None if parsing the descriptor fails.

Return type:

float | None

findPMI2()

Compute the PMI2 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The PMI2 value or None if parsing the descriptor fails.

Return type:

float | None

findPMI3()

Compute the PMI3 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The PMI3 value or None if parsing the descriptor fails.

Return type:

float | None

findRadiusOfGyration()

Compute the RadiusOfGyration descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The RadiusOfGyration value or None if parsing the descriptor fails.

Return type:

float | None

findRingCount()

Compute the RingCount descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The RingCount value or None if parsing the descriptor fails.

Return type:

float | None

findSMR_VSA1()

Compute the SMR_VSA1 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SMR_VSA1 value or None if parsing the descriptor fails.

Return type:

float | None

findSMR_VSA10()

Compute the SMR_VSA10 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SMR_VSA10 value or None if parsing the descriptor fails.

Return type:

float | None

findSMR_VSA2()

Compute the SMR_VSA2 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SMR_VSA2 value or None if parsing the descriptor fails.

Return type:

float | None

findSMR_VSA3()

Compute the SMR_VSA3 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SMR_VSA3 value or None if parsing the descriptor fails.

Return type:

float | None

findSMR_VSA4()

Compute the SMR_VSA4 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SMR_VSA4 value or None if parsing the descriptor fails.

Return type:

float | None

findSMR_VSA5()

Compute the SMR_VSA5 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SMR_VSA5 value or None if parsing the descriptor fails.

Return type:

float | None

findSMR_VSA6()

Compute the SMR_VSA6 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SMR_VSA6 value or None if parsing the descriptor fails.

Return type:

float | None

findSMR_VSA7()

Compute the SMR_VSA7 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SMR_VSA7 value or None if parsing the descriptor fails.

Return type:

float | None

findSMR_VSA8()

Compute the SMR_VSA8 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SMR_VSA8 value or None if parsing the descriptor fails.

Return type:

float | None

findSMR_VSA9()

Compute the SMR_VSA9 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SMR_VSA9 value or None if parsing the descriptor fails.

Return type:

float | None

findSlogP_VSA1()

Compute the SlogP_VSA1 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SlogP_VSA1 value or None if parsing the descriptor fails.

Return type:

float | None

findSlogP_VSA10()

Compute the SlogP_VSA10 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SlogP_VSA10 value or None if parsing the descriptor fails.

Return type:

float | None

findSlogP_VSA11()

Compute the SlogP_VSA11 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SlogP_VSA11 value or None if parsing the descriptor fails.

Return type:

float | None

findSlogP_VSA12()

Compute the SlogP_VSA12 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SlogP_VSA12 value or None if parsing the descriptor fails.

Return type:

float | None

findSlogP_VSA2()

Compute the SlogP_VSA2 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SlogP_VSA2 value or None if parsing the descriptor fails.

Return type:

float | None

findSlogP_VSA3()

Compute the SlogP_VSA3 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SlogP_VSA3 value or None if parsing the descriptor fails.

Return type:

float | None

findSlogP_VSA4()

Compute the SlogP_VSA4 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SlogP_VSA4 value or None if parsing the descriptor fails.

Return type:

float | None

findSlogP_VSA5()

Compute the SlogP_VSA5 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SlogP_VSA5 value or None if parsing the descriptor fails.

Return type:

float | None

findSlogP_VSA6()

Compute the SlogP_VSA6 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SlogP_VSA6 value or None if parsing the descriptor fails.

Return type:

float | None

findSlogP_VSA7()

Compute the SlogP_VSA7 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SlogP_VSA7 value or None if parsing the descriptor fails.

Return type:

float | None

findSlogP_VSA8()

Compute the SlogP_VSA8 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SlogP_VSA8 value or None if parsing the descriptor fails.

Return type:

float | None

findSlogP_VSA9()

Compute the SlogP_VSA9 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SlogP_VSA9 value or None if parsing the descriptor fails.

Return type:

float | None

findSpherocityIndex()

Compute the SpherocityIndex descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SpherocityIndex value or None if parsing the descriptor fails.

Return type:

float | None

findTPSA()

Compute the TPSA descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The TPSA value or None if parsing the descriptor fails.

Return type:

float | None

findVSA_EState1()

Compute the VSA_EState1 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The VSA_EState1 value or None if parsing the descriptor fails.

Return type:

float | None

findVSA_EState10()

Compute the VSA_EState10 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The VSA_EState10 value or None if parsing the descriptor fails.

Return type:

float | None

findVSA_EState2()

Compute the VSA_EState2 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The VSA_EState2 value or None if parsing the descriptor fails.

Return type:

float | None

findVSA_EState3()

Compute the VSA_EState3 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The VSA_EState3 value or None if parsing the descriptor fails.

Return type:

float | None

findVSA_EState4()

Compute the VSA_EState4 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The VSA_EState4 value or None if parsing the descriptor fails.

Return type:

float | None

findVSA_EState5()

Compute the VSA_EState5 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The VSA_EState5 value or None if parsing the descriptor fails.

Return type:

float | None

findVSA_EState6()

Compute the VSA_EState6 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The VSA_EState6 value or None if parsing the descriptor fails.

Return type:

float | None

findVSA_EState7()

Compute the VSA_EState7 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The VSA_EState7 value or None if parsing the descriptor fails.

Return type:

float | None

findVSA_EState8()

Compute the VSA_EState8 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The VSA_EState8 value or None if parsing the descriptor fails.

Return type:

float | None

findVSA_EState9()

Compute the VSA_EState9 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The VSA_EState9 value or None if parsing the descriptor fails.

Return type:

float | None

findfr_Al_COO()

Compute the fr_Al_COO descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_Al_COO value or None if parsing the descriptor fails.

Return type:

float | None

findfr_Al_OH()

Compute the fr_Al_OH descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_Al_OH value or None if parsing the descriptor fails.

Return type:

float | None

findfr_Al_OH_noTert()

Compute the fr_Al_OH_noTert descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_Al_OH_noTert value or None if parsing the descriptor fails.

Return type:

float | None

findfr_ArN()

Compute the fr_ArN descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_ArN value or None if parsing the descriptor fails.

Return type:

float | None

findfr_Ar_COO()

Compute the fr_Ar_COO descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_Ar_COO value or None if parsing the descriptor fails.

Return type:

float | None

findfr_Ar_N()

Compute the fr_Ar_N descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_Ar_N value or None if parsing the descriptor fails.

Return type:

float | None

findfr_Ar_NH()

Compute the fr_Ar_NH descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_Ar_NH value or None if parsing the descriptor fails.

Return type:

float | None

findfr_Ar_OH()

Compute the fr_Ar_OH descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_Ar_OH value or None if parsing the descriptor fails.

Return type:

float | None

findfr_COO()

Compute the fr_COO descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_COO value or None if parsing the descriptor fails.

Return type:

float | None

findfr_COO2()

Compute the fr_COO2 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_COO2 value or None if parsing the descriptor fails.

Return type:

float | None

findfr_C_O()

Compute the fr_C_O descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_C_O value or None if parsing the descriptor fails.

Return type:

float | None

findfr_C_O_noCOO()

Compute the fr_C_O_noCOO descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_C_O_noCOO value or None if parsing the descriptor fails.

Return type:

float | None

findfr_C_S()

Compute the fr_C_S descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_C_S value or None if parsing the descriptor fails.

Return type:

float | None

findfr_HOCCN()

Compute the fr_HOCCN descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_HOCCN value or None if parsing the descriptor fails.

Return type:

float | None

findfr_Imine()

Compute the fr_Imine descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_Imine value or None if parsing the descriptor fails.

Return type:

float | None

findfr_NH0()

Compute the fr_NH0 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_NH0 value or None if parsing the descriptor fails.

Return type:

float | None

findfr_NH1()

Compute the fr_NH1 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_NH1 value or None if parsing the descriptor fails.

Return type:

float | None

findfr_NH2()

Compute the fr_NH2 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_NH2 value or None if parsing the descriptor fails.

Return type:

float | None

findfr_N_O()

Compute the fr_N_O descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_N_O value or None if parsing the descriptor fails.

Return type:

float | None

findfr_Ndealkylation1()

Compute the fr_Ndealkylation1 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_Ndealkylation1 value or None if parsing the descriptor fails.

Return type:

float | None

findfr_Ndealkylation2()

Compute the fr_Ndealkylation2 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_Ndealkylation2 value or None if parsing the descriptor fails.

Return type:

float | None

findfr_Nhpyrrole()

Compute the fr_Nhpyrrole descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_Nhpyrrole value or None if parsing the descriptor fails.

Return type:

float | None

findfr_SH()

Compute the fr_SH descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_SH value or None if parsing the descriptor fails.

Return type:

float | None

findfr_aldehyde()

Compute the fr_aldehyde descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_aldehyde value or None if parsing the descriptor fails.

Return type:

float | None

findfr_alkyl_carbamate()

Compute the fr_alkyl_carbamate descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_alkyl_carbamate value or None if parsing the descriptor fails.

Return type:

float | None

findfr_alkyl_halide()

Compute the fr_alkyl_halide descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_alkyl_halide value or None if parsing the descriptor fails.

Return type:

float | None

findfr_allylic_oxid()

Compute the fr_allylic_oxid descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_allylic_oxid value or None if parsing the descriptor fails.

Return type:

float | None

findfr_amide()

Compute the fr_amide descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_amide value or None if parsing the descriptor fails.

Return type:

float | None

findfr_amidine()

Compute the fr_amidine descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_amidine value or None if parsing the descriptor fails.

Return type:

float | None

findfr_aniline()

Compute the fr_aniline descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_aniline value or None if parsing the descriptor fails.

Return type:

float | None

findfr_aryl_methyl()

Compute the fr_aryl_methyl descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_aryl_methyl value or None if parsing the descriptor fails.

Return type:

float | None

findfr_azide()

Compute the fr_azide descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_azide value or None if parsing the descriptor fails.

Return type:

float | None

findfr_azo()

Compute the fr_azo descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_azo value or None if parsing the descriptor fails.

Return type:

float | None

findfr_barbitur()

Compute the fr_barbitur descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_barbitur value or None if parsing the descriptor fails.

Return type:

float | None

findfr_benzene()

Compute the fr_benzene descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_benzene value or None if parsing the descriptor fails.

Return type:

float | None

findfr_benzodiazepine()

Compute the fr_benzodiazepine descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_benzodiazepine value or None if parsing the descriptor fails.

Return type:

float | None

findfr_bicyclic()

Compute the fr_bicyclic descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_bicyclic value or None if parsing the descriptor fails.

Return type:

float | None

findfr_diazo()

Compute the fr_diazo descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_diazo value or None if parsing the descriptor fails.

Return type:

float | None

findfr_dihydropyridine()

Compute the fr_dihydropyridine descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_dihydropyridine value or None if parsing the descriptor fails.

Return type:

float | None

findfr_epoxide()

Compute the fr_epoxide descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_epoxide value or None if parsing the descriptor fails.

Return type:

float | None

findfr_ester()

Compute the fr_ester descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_ester value or None if parsing the descriptor fails.

Return type:

float | None

findfr_ether()

Compute the fr_ether descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_ether value or None if parsing the descriptor fails.

Return type:

float | None

findfr_furan()

Compute the fr_furan descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_furan value or None if parsing the descriptor fails.

Return type:

float | None

findfr_guanido()

Compute the fr_guanido descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_guanido value or None if parsing the descriptor fails.

Return type:

float | None

findfr_halogen()

Compute the fr_halogen descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_halogen value or None if parsing the descriptor fails.

Return type:

float | None

findfr_hdrzine()

Compute the fr_hdrzine descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_hdrzine value or None if parsing the descriptor fails.

Return type:

float | None

findfr_hdrzone()

Compute the fr_hdrzone descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_hdrzone value or None if parsing the descriptor fails.

Return type:

float | None

findfr_imidazole()

Compute the fr_imidazole descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_imidazole value or None if parsing the descriptor fails.

Return type:

float | None

findfr_imide()

Compute the fr_imide descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_imide value or None if parsing the descriptor fails.

Return type:

float | None

findfr_isocyan()

Compute the fr_isocyan descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_isocyan value or None if parsing the descriptor fails.

Return type:

float | None

findfr_isothiocyan()

Compute the fr_isothiocyan descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_isothiocyan value or None if parsing the descriptor fails.

Return type:

float | None

findfr_ketone()

Compute the fr_ketone descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_ketone value or None if parsing the descriptor fails.

Return type:

float | None

findfr_ketone_Topliss()

Compute the fr_ketone_Topliss descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_ketone_Topliss value or None if parsing the descriptor fails.

Return type:

float | None

findfr_lactam()

Compute the fr_lactam descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_lactam value or None if parsing the descriptor fails.

Return type:

float | None

findfr_lactone()

Compute the fr_lactone descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_lactone value or None if parsing the descriptor fails.

Return type:

float | None

findfr_methoxy()

Compute the fr_methoxy descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_methoxy value or None if parsing the descriptor fails.

Return type:

float | None

findfr_morpholine()

Compute the fr_morpholine descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_morpholine value or None if parsing the descriptor fails.

Return type:

float | None

findfr_nitrile()

Compute the fr_nitrile descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_nitrile value or None if parsing the descriptor fails.

Return type:

float | None

findfr_nitro()

Compute the fr_nitro descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_nitro value or None if parsing the descriptor fails.

Return type:

float | None

findfr_nitro_arom()

Compute the fr_nitro_arom descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_nitro_arom value or None if parsing the descriptor fails.

Return type:

float | None

findfr_nitro_arom_nonortho()

Compute the fr_nitro_arom_nonortho descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_nitro_arom_nonortho value or None if parsing the descriptor fails.

Return type:

float | None

findfr_nitroso()

Compute the fr_nitroso descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_nitroso value or None if parsing the descriptor fails.

Return type:

float | None

findfr_oxazole()

Compute the fr_oxazole descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_oxazole value or None if parsing the descriptor fails.

Return type:

float | None

findfr_oxime()

Compute the fr_oxime descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_oxime value or None if parsing the descriptor fails.

Return type:

float | None

findfr_para_hydroxylation()

Compute the fr_para_hydroxylation descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_para_hydroxylation value or None if parsing the descriptor fails.

Return type:

float | None

findfr_phenol()

Compute the fr_phenol descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_phenol value or None if parsing the descriptor fails.

Return type:

float | None

findfr_phenol_noOrthoHbond()

Compute the fr_phenol_noOrthoHbond descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_phenol_noOrthoHbond value or None if parsing the descriptor fails.

Return type:

float | None

findfr_phos_acid()

Compute the fr_phos_acid descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_phos_acid value or None if parsing the descriptor fails.

Return type:

float | None

findfr_phos_ester()

Compute the fr_phos_ester descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_phos_ester value or None if parsing the descriptor fails.

Return type:

float | None

findfr_piperdine()

Compute the fr_piperdine descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_piperdine value or None if parsing the descriptor fails.

Return type:

float | None

findfr_piperzine()

Compute the fr_piperzine descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_piperzine value or None if parsing the descriptor fails.

Return type:

float | None

findfr_priamide()

Compute the fr_priamide descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_priamide value or None if parsing the descriptor fails.

Return type:

float | None

findfr_prisulfonamd()

Compute the fr_prisulfonamd descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_prisulfonamd value or None if parsing the descriptor fails.

Return type:

float | None

findfr_pyridine()

Compute the fr_pyridine descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_pyridine value or None if parsing the descriptor fails.

Return type:

float | None

findfr_quatN()

Compute the fr_quatN descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_quatN value or None if parsing the descriptor fails.

Return type:

float | None

findfr_sulfide()

Compute the fr_sulfide descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_sulfide value or None if parsing the descriptor fails.

Return type:

float | None

findfr_sulfonamd()

Compute the fr_sulfonamd descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_sulfonamd value or None if parsing the descriptor fails.

Return type:

float | None

findfr_sulfone()

Compute the fr_sulfone descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_sulfone value or None if parsing the descriptor fails.

Return type:

float | None

findfr_term_acetylene()

Compute the fr_term_acetylene descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_term_acetylene value or None if parsing the descriptor fails.

Return type:

float | None

findfr_tetrazole()

Compute the fr_tetrazole descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_tetrazole value or None if parsing the descriptor fails.

Return type:

float | None

findfr_thiazole()

Compute the fr_thiazole descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_thiazole value or None if parsing the descriptor fails.

Return type:

float | None

findfr_thiocyan()

Compute the fr_thiocyan descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_thiocyan value or None if parsing the descriptor fails.

Return type:

float | None

findfr_thiophene()

Compute the fr_thiophene descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_thiophene value or None if parsing the descriptor fails.

Return type:

float | None

findfr_unbrch_alkane()

Compute the fr_unbrch_alkane descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_unbrch_alkane value or None if parsing the descriptor fails.

Return type:

float | None

findfr_urea()

Compute the fr_urea descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_urea value or None if parsing the descriptor fails.

Return type:

float | None

findqed()

Compute the qed descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The qed value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findFpDensityMorgan1(molecule)

Compute the FpDensityMorgan1 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The FpDensityMorgan1 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findFpDensityMorgan2(molecule)

Compute the FpDensityMorgan2 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The FpDensityMorgan2 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findFpDensityMorgan3(molecule)

Compute the FpDensityMorgan3 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The FpDensityMorgan3 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_1(molecule)

Compute the AUTOCORR2D_1 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_1 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_10(molecule)

Compute the AUTOCORR2D_10 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_10 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_100(molecule)

Compute the AUTOCORR2D_100 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_100 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_101(molecule)

Compute the AUTOCORR2D_101 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_101 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_102(molecule)

Compute the AUTOCORR2D_102 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_102 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_103(molecule)

Compute the AUTOCORR2D_103 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_103 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_104(molecule)

Compute the AUTOCORR2D_104 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_104 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_105(molecule)

Compute the AUTOCORR2D_105 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_105 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_106(molecule)

Compute the AUTOCORR2D_106 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_106 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_107(molecule)

Compute the AUTOCORR2D_107 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_107 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_108(molecule)

Compute the AUTOCORR2D_108 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_108 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_109(molecule)

Compute the AUTOCORR2D_109 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_109 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_11(molecule)

Compute the AUTOCORR2D_11 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_11 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_110(molecule)

Compute the AUTOCORR2D_110 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_110 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_111(molecule)

Compute the AUTOCORR2D_111 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_111 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_112(molecule)

Compute the AUTOCORR2D_112 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_112 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_113(molecule)

Compute the AUTOCORR2D_113 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_113 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_114(molecule)

Compute the AUTOCORR2D_114 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_114 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_115(molecule)

Compute the AUTOCORR2D_115 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_115 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_116(molecule)

Compute the AUTOCORR2D_116 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_116 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_117(molecule)

Compute the AUTOCORR2D_117 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_117 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_118(molecule)

Compute the AUTOCORR2D_118 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_118 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_119(molecule)

Compute the AUTOCORR2D_119 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_119 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_12(molecule)

Compute the AUTOCORR2D_12 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_12 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_120(molecule)

Compute the AUTOCORR2D_120 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_120 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_121(molecule)

Compute the AUTOCORR2D_121 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_121 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_122(molecule)

Compute the AUTOCORR2D_122 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_122 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_123(molecule)

Compute the AUTOCORR2D_123 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_123 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_124(molecule)

Compute the AUTOCORR2D_124 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_124 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_125(molecule)

Compute the AUTOCORR2D_125 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_125 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_126(molecule)

Compute the AUTOCORR2D_126 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_126 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_127(molecule)

Compute the AUTOCORR2D_127 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_127 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_128(molecule)

Compute the AUTOCORR2D_128 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_128 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_129(molecule)

Compute the AUTOCORR2D_129 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_129 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_13(molecule)

Compute the AUTOCORR2D_13 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_13 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_130(molecule)

Compute the AUTOCORR2D_130 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_130 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_131(molecule)

Compute the AUTOCORR2D_131 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_131 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_132(molecule)

Compute the AUTOCORR2D_132 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_132 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_133(molecule)

Compute the AUTOCORR2D_133 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_133 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_134(molecule)

Compute the AUTOCORR2D_134 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_134 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_135(molecule)

Compute the AUTOCORR2D_135 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_135 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_136(molecule)

Compute the AUTOCORR2D_136 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_136 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_137(molecule)

Compute the AUTOCORR2D_137 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_137 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_138(molecule)

Compute the AUTOCORR2D_138 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_138 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_139(molecule)

Compute the AUTOCORR2D_139 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_139 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_14(molecule)

Compute the AUTOCORR2D_14 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_14 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_140(molecule)

Compute the AUTOCORR2D_140 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_140 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_141(molecule)

Compute the AUTOCORR2D_141 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_141 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_142(molecule)

Compute the AUTOCORR2D_142 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_142 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_143(molecule)

Compute the AUTOCORR2D_143 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_143 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_144(molecule)

Compute the AUTOCORR2D_144 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_144 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_145(molecule)

Compute the AUTOCORR2D_145 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_145 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_146(molecule)

Compute the AUTOCORR2D_146 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_146 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_147(molecule)

Compute the AUTOCORR2D_147 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_147 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_148(molecule)

Compute the AUTOCORR2D_148 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_148 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_149(molecule)

Compute the AUTOCORR2D_149 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_149 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_15(molecule)

Compute the AUTOCORR2D_15 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_15 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_150(molecule)

Compute the AUTOCORR2D_150 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_150 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_151(molecule)

Compute the AUTOCORR2D_151 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_151 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_152(molecule)

Compute the AUTOCORR2D_152 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_152 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_153(molecule)

Compute the AUTOCORR2D_153 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_153 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_154(molecule)

Compute the AUTOCORR2D_154 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_154 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_155(molecule)

Compute the AUTOCORR2D_155 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_155 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_156(molecule)

Compute the AUTOCORR2D_156 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_156 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_157(molecule)

Compute the AUTOCORR2D_157 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_157 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_158(molecule)

Compute the AUTOCORR2D_158 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_158 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_159(molecule)

Compute the AUTOCORR2D_159 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_159 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_16(molecule)

Compute the AUTOCORR2D_16 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_16 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_160(molecule)

Compute the AUTOCORR2D_160 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_160 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_161(molecule)

Compute the AUTOCORR2D_161 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_161 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_162(molecule)

Compute the AUTOCORR2D_162 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_162 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_163(molecule)

Compute the AUTOCORR2D_163 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_163 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_164(molecule)

Compute the AUTOCORR2D_164 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_164 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_165(molecule)

Compute the AUTOCORR2D_165 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_165 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_166(molecule)

Compute the AUTOCORR2D_166 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_166 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_167(molecule)

Compute the AUTOCORR2D_167 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_167 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_168(molecule)

Compute the AUTOCORR2D_168 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_168 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_169(molecule)

Compute the AUTOCORR2D_169 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_169 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_17(molecule)

Compute the AUTOCORR2D_17 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_17 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_170(molecule)

Compute the AUTOCORR2D_170 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_170 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_171(molecule)

Compute the AUTOCORR2D_171 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_171 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_172(molecule)

Compute the AUTOCORR2D_172 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_172 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_173(molecule)

Compute the AUTOCORR2D_173 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_173 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_174(molecule)

Compute the AUTOCORR2D_174 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_174 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_175(molecule)

Compute the AUTOCORR2D_175 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_175 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_176(molecule)

Compute the AUTOCORR2D_176 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_176 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_177(molecule)

Compute the AUTOCORR2D_177 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_177 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_178(molecule)

Compute the AUTOCORR2D_178 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_178 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_179(molecule)

Compute the AUTOCORR2D_179 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_179 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_18(molecule)

Compute the AUTOCORR2D_18 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_18 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_180(molecule)

Compute the AUTOCORR2D_180 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_180 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_181(molecule)

Compute the AUTOCORR2D_181 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_181 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_182(molecule)

Compute the AUTOCORR2D_182 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_182 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_183(molecule)

Compute the AUTOCORR2D_183 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_183 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_184(molecule)

Compute the AUTOCORR2D_184 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_184 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_185(molecule)

Compute the AUTOCORR2D_185 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_185 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_186(molecule)

Compute the AUTOCORR2D_186 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_186 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_187(molecule)

Compute the AUTOCORR2D_187 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_187 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_188(molecule)

Compute the AUTOCORR2D_188 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_188 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_189(molecule)

Compute the AUTOCORR2D_189 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_189 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_19(molecule)

Compute the AUTOCORR2D_19 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_19 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_190(molecule)

Compute the AUTOCORR2D_190 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_190 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_191(molecule)

Compute the AUTOCORR2D_191 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_191 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_192(molecule)

Compute the AUTOCORR2D_192 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_192 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_2(molecule)

Compute the AUTOCORR2D_2 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_2 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_20(molecule)

Compute the AUTOCORR2D_20 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_20 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_21(molecule)

Compute the AUTOCORR2D_21 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_21 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_22(molecule)

Compute the AUTOCORR2D_22 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_22 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_23(molecule)

Compute the AUTOCORR2D_23 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_23 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_24(molecule)

Compute the AUTOCORR2D_24 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_24 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_25(molecule)

Compute the AUTOCORR2D_25 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_25 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_26(molecule)

Compute the AUTOCORR2D_26 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_26 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_27(molecule)

Compute the AUTOCORR2D_27 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_27 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_28(molecule)

Compute the AUTOCORR2D_28 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_28 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_29(molecule)

Compute the AUTOCORR2D_29 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_29 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_3(molecule)

Compute the AUTOCORR2D_3 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_3 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_30(molecule)

Compute the AUTOCORR2D_30 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_30 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_31(molecule)

Compute the AUTOCORR2D_31 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_31 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_32(molecule)

Compute the AUTOCORR2D_32 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_32 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_33(molecule)

Compute the AUTOCORR2D_33 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_33 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_34(molecule)

Compute the AUTOCORR2D_34 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_34 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_35(molecule)

Compute the AUTOCORR2D_35 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_35 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_36(molecule)

Compute the AUTOCORR2D_36 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_36 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_37(molecule)

Compute the AUTOCORR2D_37 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_37 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_38(molecule)

Compute the AUTOCORR2D_38 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_38 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_39(molecule)

Compute the AUTOCORR2D_39 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_39 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_4(molecule)

Compute the AUTOCORR2D_4 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_4 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_40(molecule)

Compute the AUTOCORR2D_40 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_40 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_41(molecule)

Compute the AUTOCORR2D_41 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_41 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_42(molecule)

Compute the AUTOCORR2D_42 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_42 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_43(molecule)

Compute the AUTOCORR2D_43 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_43 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_44(molecule)

Compute the AUTOCORR2D_44 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_44 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_45(molecule)

Compute the AUTOCORR2D_45 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_45 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_46(molecule)

Compute the AUTOCORR2D_46 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_46 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_47(molecule)

Compute the AUTOCORR2D_47 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_47 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_48(molecule)

Compute the AUTOCORR2D_48 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_48 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_49(molecule)

Compute the AUTOCORR2D_49 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_49 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_5(molecule)

Compute the AUTOCORR2D_5 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_5 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_50(molecule)

Compute the AUTOCORR2D_50 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_50 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_51(molecule)

Compute the AUTOCORR2D_51 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_51 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_52(molecule)

Compute the AUTOCORR2D_52 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_52 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_53(molecule)

Compute the AUTOCORR2D_53 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_53 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_54(molecule)

Compute the AUTOCORR2D_54 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_54 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_55(molecule)

Compute the AUTOCORR2D_55 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_55 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_56(molecule)

Compute the AUTOCORR2D_56 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_56 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_57(molecule)

Compute the AUTOCORR2D_57 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_57 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_58(molecule)

Compute the AUTOCORR2D_58 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_58 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_59(molecule)

Compute the AUTOCORR2D_59 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_59 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_6(molecule)

Compute the AUTOCORR2D_6 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_6 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_60(molecule)

Compute the AUTOCORR2D_60 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_60 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_61(molecule)

Compute the AUTOCORR2D_61 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_61 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_62(molecule)

Compute the AUTOCORR2D_62 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_62 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_63(molecule)

Compute the AUTOCORR2D_63 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_63 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_64(molecule)

Compute the AUTOCORR2D_64 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_64 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_65(molecule)

Compute the AUTOCORR2D_65 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_65 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_66(molecule)

Compute the AUTOCORR2D_66 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_66 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_67(molecule)

Compute the AUTOCORR2D_67 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_67 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_68(molecule)

Compute the AUTOCORR2D_68 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_68 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_69(molecule)

Compute the AUTOCORR2D_69 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_69 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_7(molecule)

Compute the AUTOCORR2D_7 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_7 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_70(molecule)

Compute the AUTOCORR2D_70 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_70 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_71(molecule)

Compute the AUTOCORR2D_71 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_71 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_72(molecule)

Compute the AUTOCORR2D_72 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_72 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_73(molecule)

Compute the AUTOCORR2D_73 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_73 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_74(molecule)

Compute the AUTOCORR2D_74 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_74 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_75(molecule)

Compute the AUTOCORR2D_75 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_75 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_76(molecule)

Compute the AUTOCORR2D_76 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_76 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_77(molecule)

Compute the AUTOCORR2D_77 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_77 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_78(molecule)

Compute the AUTOCORR2D_78 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_78 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_79(molecule)

Compute the AUTOCORR2D_79 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_79 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_8(molecule)

Compute the AUTOCORR2D_8 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_8 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_80(molecule)

Compute the AUTOCORR2D_80 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_80 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_81(molecule)

Compute the AUTOCORR2D_81 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_81 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_82(molecule)

Compute the AUTOCORR2D_82 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_82 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_83(molecule)

Compute the AUTOCORR2D_83 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_83 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_84(molecule)

Compute the AUTOCORR2D_84 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_84 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_85(molecule)

Compute the AUTOCORR2D_85 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_85 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_86(molecule)

Compute the AUTOCORR2D_86 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_86 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_87(molecule)

Compute the AUTOCORR2D_87 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_87 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_88(molecule)

Compute the AUTOCORR2D_88 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_88 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_89(molecule)

Compute the AUTOCORR2D_89 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_89 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_9(molecule)

Compute the AUTOCORR2D_9 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_9 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_90(molecule)

Compute the AUTOCORR2D_90 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_90 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_91(molecule)

Compute the AUTOCORR2D_91 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_91 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_92(molecule)

Compute the AUTOCORR2D_92 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_92 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_93(molecule)

Compute the AUTOCORR2D_93 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_93 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_94(molecule)

Compute the AUTOCORR2D_94 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_94 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_95(molecule)

Compute the AUTOCORR2D_95 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_95 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_96(molecule)

Compute the AUTOCORR2D_96 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_96 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_97(molecule)

Compute the AUTOCORR2D_97 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_97 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_98(molecule)

Compute the AUTOCORR2D_98 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_98 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAUTOCORR2D_99(molecule)

Compute the AUTOCORR2D_99 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The AUTOCORR2D_99 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findAsphericity(molecule)

Compute the Asphericity descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The Asphericity value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findBCUT2D_CHGHI(molecule)

Compute the BCUT2D_CHGHI descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The BCUT2D_CHGHI value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findBCUT2D_CHGLO(molecule)

Compute the BCUT2D_CHGLO descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The BCUT2D_CHGLO value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findBCUT2D_LOGPHI(molecule)

Compute the BCUT2D_LOGPHI descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The BCUT2D_LOGPHI value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findBCUT2D_LOGPLOW(molecule)

Compute the BCUT2D_LOGPLOW descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The BCUT2D_LOGPLOW value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findBCUT2D_MRHI(molecule)

Compute the BCUT2D_MRHI descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The BCUT2D_MRHI value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findBCUT2D_MRLOW(molecule)

Compute the BCUT2D_MRLOW descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The BCUT2D_MRLOW value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findBCUT2D_MWHI(molecule)

Compute the BCUT2D_MWHI descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The BCUT2D_MWHI value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findBCUT2D_MWLOW(molecule)

Compute the BCUT2D_MWLOW descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The BCUT2D_MWLOW value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findBalabanJ(molecule)

Compute the BalabanJ descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The BalabanJ value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findBertzCT(molecule)

Compute the BertzCT descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The BertzCT value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findChi0(molecule)

Compute the Chi0 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The Chi0 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findChi0n(molecule)

Compute the Chi0n descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The Chi0n value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findChi0v(molecule)

Compute the Chi0v descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The Chi0v value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findChi1(molecule)

Compute the Chi1 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The Chi1 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findChi1n(molecule)

Compute the Chi1n descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The Chi1n value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findChi1v(molecule)

Compute the Chi1v descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The Chi1v value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findChi2n(molecule)

Compute the Chi2n descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The Chi2n value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findChi2v(molecule)

Compute the Chi2v descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The Chi2v value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findChi3n(molecule)

Compute the Chi3n descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The Chi3n value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findChi3v(molecule)

Compute the Chi3v descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The Chi3v value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findChi4n(molecule)

Compute the Chi4n descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The Chi4n value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findChi4v(molecule)

Compute the Chi4v descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The Chi4v value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findEState_VSA1(molecule)

Compute the EState_VSA1 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The EState_VSA1 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findEState_VSA10(molecule)

Compute the EState_VSA10 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The EState_VSA10 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findEState_VSA11(molecule)

Compute the EState_VSA11 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The EState_VSA11 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findEState_VSA2(molecule)

Compute the EState_VSA2 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The EState_VSA2 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findEState_VSA3(molecule)

Compute the EState_VSA3 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The EState_VSA3 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findEState_VSA4(molecule)

Compute the EState_VSA4 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The EState_VSA4 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findEState_VSA5(molecule)

Compute the EState_VSA5 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The EState_VSA5 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findEState_VSA6(molecule)

Compute the EState_VSA6 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The EState_VSA6 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findEState_VSA7(molecule)

Compute the EState_VSA7 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The EState_VSA7 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findEState_VSA8(molecule)

Compute the EState_VSA8 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The EState_VSA8 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findEState_VSA9(molecule)

Compute the EState_VSA9 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The EState_VSA9 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findEccentricity(molecule)

Compute the Eccentricity descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The Eccentricity value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findExactMolWt(molecule)

Compute the ExactMolWt descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The ExactMolWt value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findFractionCSP3(molecule)

Compute the FractionCSP3 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The FractionCSP3 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findHallKierAlpha(molecule)

Compute the HallKierAlpha descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The HallKierAlpha value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findHeavyAtomCount(molecule)

Compute the HeavyAtomCount descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The HeavyAtomCount value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findHeavyAtomMolWt(molecule)

Compute the HeavyAtomMolWt descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The HeavyAtomMolWt value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findInertialShapeFactor(molecule)

Compute the InertialShapeFactor descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The InertialShapeFactor value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findKappa1(molecule)

Compute the Kappa1 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The Kappa1 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findKappa2(molecule)

Compute the Kappa2 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The Kappa2 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findKappa3(molecule)

Compute the Kappa3 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The Kappa3 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findLabuteASA(molecule)

Compute the LabuteASA descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The LabuteASA value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findMaxAbsEStateIndex(molecule)

Compute the MaxAbsEStateIndex descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The MaxAbsEStateIndex value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findMaxAbsPartialCharge(molecule)

Compute the MaxAbsPartialCharge descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The MaxAbsPartialCharge value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findMaxEStateIndex(molecule)

Compute the MaxEStateIndex descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The MaxEStateIndex value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findMaxPartialCharge(molecule)

Compute the MaxPartialCharge descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The MaxPartialCharge value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findMinAbsEStateIndex(molecule)

Compute the MinAbsEStateIndex descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The MinAbsEStateIndex value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findMinAbsPartialCharge(molecule)

Compute the MinAbsPartialCharge descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The MinAbsPartialCharge value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findMinEStateIndex(molecule)

Compute the MinEStateIndex descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The MinEStateIndex value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findMinPartialCharge(molecule)

Compute the MinPartialCharge descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The MinPartialCharge value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findMolLogP(molecule)

Compute the MolLogP descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The MolLogP value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findMolMR(molecule)

Compute the MolMR descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The MolMR value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findMolWt(molecule)

Compute the MolWt descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The MolWt value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findNHOHCount(molecule)

Compute the NHOHCount descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The NHOHCount value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findNOCount(molecule)

Compute the NOCount descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The NOCount value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findNPR1(molecule)

Compute the NPR1 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The NPR1 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findNPR2(molecule)

Compute the NPR2 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The NPR2 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findNumAliphaticCarbocycles(molecule)

Compute the NumAliphaticCarbocycles descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The NumAliphaticCarbocycles value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findNumAliphaticHeterocycles(molecule)

Compute the NumAliphaticHeterocycles descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The NumAliphaticHeterocycles value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findNumAliphaticRings(molecule)

Compute the NumAliphaticRings descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The NumAliphaticRings value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findNumAromaticCarbocycles(molecule)

Compute the NumAromaticCarbocycles descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The NumAromaticCarbocycles value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findNumAromaticHeterocycles(molecule)

Compute the NumAromaticHeterocycles descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The NumAromaticHeterocycles value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findNumAromaticRings(molecule)

Compute the NumAromaticRings descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The NumAromaticRings value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findNumHAcceptors(molecule)

Compute the NumHAcceptors descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The NumHAcceptors value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findNumHDonors(molecule)

Compute the NumHDonors descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The NumHDonors value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findNumHeteroatoms(molecule)

Compute the NumHeteroatoms descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The NumHeteroatoms value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findNumRadicalElectrons(molecule)

Compute the NumRadicalElectrons descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The NumRadicalElectrons value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findNumRotatableBonds(molecule)

Compute the NumRotatableBonds descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The NumRotatableBonds value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findNumSaturatedCarbocycles(molecule)

Compute the NumSaturatedCarbocycles descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The NumSaturatedCarbocycles value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findNumSaturatedHeterocycles(molecule)

Compute the NumSaturatedHeterocycles descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The NumSaturatedHeterocycles value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findNumSaturatedRings(molecule)

Compute the NumSaturatedRings descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The NumSaturatedRings value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findNumValenceElectrons(molecule)

Compute the NumValenceElectrons descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The NumValenceElectrons value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findPEOE_VSA1(molecule)

Compute the PEOE_VSA1 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The PEOE_VSA1 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findPEOE_VSA10(molecule)

Compute the PEOE_VSA10 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The PEOE_VSA10 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findPEOE_VSA11(molecule)

Compute the PEOE_VSA11 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The PEOE_VSA11 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findPEOE_VSA12(molecule)

Compute the PEOE_VSA12 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The PEOE_VSA12 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findPEOE_VSA13(molecule)

Compute the PEOE_VSA13 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The PEOE_VSA13 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findPEOE_VSA14(molecule)

Compute the PEOE_VSA14 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The PEOE_VSA14 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findPEOE_VSA2(molecule)

Compute the PEOE_VSA2 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The PEOE_VSA2 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findPEOE_VSA3(molecule)

Compute the PEOE_VSA3 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The PEOE_VSA3 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findPEOE_VSA4(molecule)

Compute the PEOE_VSA4 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The PEOE_VSA4 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findPEOE_VSA5(molecule)

Compute the PEOE_VSA5 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The PEOE_VSA5 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findPEOE_VSA6(molecule)

Compute the PEOE_VSA6 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The PEOE_VSA6 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findPEOE_VSA7(molecule)

Compute the PEOE_VSA7 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The PEOE_VSA7 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findPEOE_VSA8(molecule)

Compute the PEOE_VSA8 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The PEOE_VSA8 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findPEOE_VSA9(molecule)

Compute the PEOE_VSA9 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The PEOE_VSA9 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findPMI1(molecule)

Compute the PMI1 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The PMI1 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findPMI2(molecule)

Compute the PMI2 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The PMI2 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findPMI3(molecule)

Compute the PMI3 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The PMI3 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findRadiusOfGyration(molecule)

Compute the RadiusOfGyration descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The RadiusOfGyration value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findRingCount(molecule)

Compute the RingCount descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The RingCount value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findSMR_VSA1(molecule)

Compute the SMR_VSA1 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SMR_VSA1 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findSMR_VSA10(molecule)

Compute the SMR_VSA10 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SMR_VSA10 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findSMR_VSA2(molecule)

Compute the SMR_VSA2 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SMR_VSA2 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findSMR_VSA3(molecule)

Compute the SMR_VSA3 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SMR_VSA3 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findSMR_VSA4(molecule)

Compute the SMR_VSA4 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SMR_VSA4 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findSMR_VSA5(molecule)

Compute the SMR_VSA5 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SMR_VSA5 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findSMR_VSA6(molecule)

Compute the SMR_VSA6 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SMR_VSA6 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findSMR_VSA7(molecule)

Compute the SMR_VSA7 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SMR_VSA7 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findSMR_VSA8(molecule)

Compute the SMR_VSA8 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SMR_VSA8 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findSMR_VSA9(molecule)

Compute the SMR_VSA9 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SMR_VSA9 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findSlogP_VSA1(molecule)

Compute the SlogP_VSA1 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SlogP_VSA1 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findSlogP_VSA10(molecule)

Compute the SlogP_VSA10 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SlogP_VSA10 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findSlogP_VSA11(molecule)

Compute the SlogP_VSA11 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SlogP_VSA11 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findSlogP_VSA12(molecule)

Compute the SlogP_VSA12 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SlogP_VSA12 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findSlogP_VSA2(molecule)

Compute the SlogP_VSA2 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SlogP_VSA2 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findSlogP_VSA3(molecule)

Compute the SlogP_VSA3 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SlogP_VSA3 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findSlogP_VSA4(molecule)

Compute the SlogP_VSA4 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SlogP_VSA4 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findSlogP_VSA5(molecule)

Compute the SlogP_VSA5 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SlogP_VSA5 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findSlogP_VSA6(molecule)

Compute the SlogP_VSA6 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SlogP_VSA6 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findSlogP_VSA7(molecule)

Compute the SlogP_VSA7 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SlogP_VSA7 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findSlogP_VSA8(molecule)

Compute the SlogP_VSA8 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SlogP_VSA8 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findSlogP_VSA9(molecule)

Compute the SlogP_VSA9 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SlogP_VSA9 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findSpherocityIndex(molecule)

Compute the SpherocityIndex descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The SpherocityIndex value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findTPSA(molecule)

Compute the TPSA descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The TPSA value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findVSA_EState1(molecule)

Compute the VSA_EState1 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The VSA_EState1 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findVSA_EState10(molecule)

Compute the VSA_EState10 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The VSA_EState10 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findVSA_EState2(molecule)

Compute the VSA_EState2 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The VSA_EState2 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findVSA_EState3(molecule)

Compute the VSA_EState3 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The VSA_EState3 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findVSA_EState4(molecule)

Compute the VSA_EState4 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The VSA_EState4 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findVSA_EState5(molecule)

Compute the VSA_EState5 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The VSA_EState5 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findVSA_EState6(molecule)

Compute the VSA_EState6 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The VSA_EState6 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findVSA_EState7(molecule)

Compute the VSA_EState7 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The VSA_EState7 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findVSA_EState8(molecule)

Compute the VSA_EState8 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The VSA_EState8 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findVSA_EState9(molecule)

Compute the VSA_EState9 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The VSA_EState9 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_Al_COO(molecule)

Compute the fr_Al_COO descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_Al_COO value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_Al_OH(molecule)

Compute the fr_Al_OH descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_Al_OH value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_Al_OH_noTert(molecule)

Compute the fr_Al_OH_noTert descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_Al_OH_noTert value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_ArN(molecule)

Compute the fr_ArN descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_ArN value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_Ar_COO(molecule)

Compute the fr_Ar_COO descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_Ar_COO value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_Ar_N(molecule)

Compute the fr_Ar_N descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_Ar_N value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_Ar_NH(molecule)

Compute the fr_Ar_NH descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_Ar_NH value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_Ar_OH(molecule)

Compute the fr_Ar_OH descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_Ar_OH value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_COO(molecule)

Compute the fr_COO descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_COO value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_COO2(molecule)

Compute the fr_COO2 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_COO2 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_C_O(molecule)

Compute the fr_C_O descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_C_O value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_C_O_noCOO(molecule)

Compute the fr_C_O_noCOO descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_C_O_noCOO value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_C_S(molecule)

Compute the fr_C_S descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_C_S value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_HOCCN(molecule)

Compute the fr_HOCCN descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_HOCCN value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_Imine(molecule)

Compute the fr_Imine descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_Imine value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_NH0(molecule)

Compute the fr_NH0 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_NH0 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_NH1(molecule)

Compute the fr_NH1 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_NH1 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_NH2(molecule)

Compute the fr_NH2 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_NH2 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_N_O(molecule)

Compute the fr_N_O descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_N_O value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_Ndealkylation1(molecule)

Compute the fr_Ndealkylation1 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_Ndealkylation1 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_Ndealkylation2(molecule)

Compute the fr_Ndealkylation2 descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_Ndealkylation2 value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_Nhpyrrole(molecule)

Compute the fr_Nhpyrrole descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_Nhpyrrole value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_SH(molecule)

Compute the fr_SH descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_SH value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_aldehyde(molecule)

Compute the fr_aldehyde descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_aldehyde value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_alkyl_carbamate(molecule)

Compute the fr_alkyl_carbamate descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_alkyl_carbamate value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_alkyl_halide(molecule)

Compute the fr_alkyl_halide descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_alkyl_halide value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_allylic_oxid(molecule)

Compute the fr_allylic_oxid descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_allylic_oxid value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_amide(molecule)

Compute the fr_amide descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_amide value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_amidine(molecule)

Compute the fr_amidine descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_amidine value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_aniline(molecule)

Compute the fr_aniline descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_aniline value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_aryl_methyl(molecule)

Compute the fr_aryl_methyl descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_aryl_methyl value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_azide(molecule)

Compute the fr_azide descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_azide value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_azo(molecule)

Compute the fr_azo descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_azo value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_barbitur(molecule)

Compute the fr_barbitur descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_barbitur value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_benzene(molecule)

Compute the fr_benzene descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_benzene value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_benzodiazepine(molecule)

Compute the fr_benzodiazepine descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_benzodiazepine value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_bicyclic(molecule)

Compute the fr_bicyclic descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_bicyclic value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_diazo(molecule)

Compute the fr_diazo descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_diazo value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_dihydropyridine(molecule)

Compute the fr_dihydropyridine descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_dihydropyridine value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_epoxide(molecule)

Compute the fr_epoxide descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_epoxide value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_ester(molecule)

Compute the fr_ester descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_ester value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_ether(molecule)

Compute the fr_ether descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_ether value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_furan(molecule)

Compute the fr_furan descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_furan value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_guanido(molecule)

Compute the fr_guanido descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_guanido value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_halogen(molecule)

Compute the fr_halogen descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_halogen value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_hdrzine(molecule)

Compute the fr_hdrzine descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_hdrzine value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_hdrzone(molecule)

Compute the fr_hdrzone descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_hdrzone value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_imidazole(molecule)

Compute the fr_imidazole descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_imidazole value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_imide(molecule)

Compute the fr_imide descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_imide value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_isocyan(molecule)

Compute the fr_isocyan descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_isocyan value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_isothiocyan(molecule)

Compute the fr_isothiocyan descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_isothiocyan value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_ketone(molecule)

Compute the fr_ketone descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_ketone value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_ketone_Topliss(molecule)

Compute the fr_ketone_Topliss descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_ketone_Topliss value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_lactam(molecule)

Compute the fr_lactam descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_lactam value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_lactone(molecule)

Compute the fr_lactone descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_lactone value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_methoxy(molecule)

Compute the fr_methoxy descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_methoxy value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_morpholine(molecule)

Compute the fr_morpholine descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_morpholine value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_nitrile(molecule)

Compute the fr_nitrile descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_nitrile value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_nitro(molecule)

Compute the fr_nitro descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_nitro value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_nitro_arom(molecule)

Compute the fr_nitro_arom descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_nitro_arom value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_nitro_arom_nonortho(molecule)

Compute the fr_nitro_arom_nonortho descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_nitro_arom_nonortho value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_nitroso(molecule)

Compute the fr_nitroso descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_nitroso value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_oxazole(molecule)

Compute the fr_oxazole descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_oxazole value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_oxime(molecule)

Compute the fr_oxime descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_oxime value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_para_hydroxylation(molecule)

Compute the fr_para_hydroxylation descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_para_hydroxylation value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_phenol(molecule)

Compute the fr_phenol descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_phenol value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_phenol_noOrthoHbond(molecule)

Compute the fr_phenol_noOrthoHbond descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_phenol_noOrthoHbond value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_phos_acid(molecule)

Compute the fr_phos_acid descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_phos_acid value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_phos_ester(molecule)

Compute the fr_phos_ester descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_phos_ester value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_piperdine(molecule)

Compute the fr_piperdine descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_piperdine value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_piperzine(molecule)

Compute the fr_piperzine descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_piperzine value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_priamide(molecule)

Compute the fr_priamide descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_priamide value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_prisulfonamd(molecule)

Compute the fr_prisulfonamd descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_prisulfonamd value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_pyridine(molecule)

Compute the fr_pyridine descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_pyridine value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_quatN(molecule)

Compute the fr_quatN descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_quatN value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_sulfide(molecule)

Compute the fr_sulfide descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_sulfide value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_sulfonamd(molecule)

Compute the fr_sulfonamd descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_sulfonamd value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_sulfone(molecule)

Compute the fr_sulfone descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_sulfone value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_term_acetylene(molecule)

Compute the fr_term_acetylene descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_term_acetylene value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_tetrazole(molecule)

Compute the fr_tetrazole descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_tetrazole value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_thiazole(molecule)

Compute the fr_thiazole descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_thiazole value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_thiocyan(molecule)

Compute the fr_thiocyan descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_thiocyan value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_thiophene(molecule)

Compute the fr_thiophene descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_thiophene value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_unbrch_alkane(molecule)

Compute the fr_unbrch_alkane descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_unbrch_alkane value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findfr_urea(molecule)

Compute the fr_urea descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The fr_urea value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.findqed(molecule)

Compute the qed descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The qed value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.get_centroid(molecule, sanitize=True)

Get the centroid of the molecule.

Parameters:

• molecule (str | rdkit.Chem.rdchem.Mol) – The molecule to get the centroid or its path.

• sanitize (bool, optional) – If the molecule should be sanitized, by default True.

Returns:

The centroid of the molecule.

Return type:

rdkit.Geometry.rdGeometry.Point3D

Raises:

ValueError – If the molecule cannot be loaded from the provided path.

OCDocker.Ligand.get_smiles(molecule)

Return the smiles of the molecule

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to get the smiles from.

Returns:

The smiles of the molecule or the error code or the exit code of the command (based on the Error.py code table).

Return type:

str | int

OCDocker.Ligand.load_mol(molecule, sanitize=True, normalize_smiles_with_openbabel=False, embed_max_attempts=10, etkdg_max_attempts=1000)

Load a molecule pdb/sdf/mol/mol2 if a path is provided or just assign the Mol object to the molecule.

Parameters:

• molecule (str/rdkit.Chem.rdchem.Mol) – The molecule path or the Mol object.

• sanitize (bool) – Whether to sanitize the molecule.

• normalize_smiles_with_openbabel (bool) – If True, normalize problematic SMILES strings with Open Babel before retrying RDKit parsing.

• embed_max_attempts (int, optional) – Maximum number of RDKit embedding attempts (outer loop), by default 10.

• etkdg_max_attempts (int, optional) – RDKit ETKDG internal attempts (maxAttempts/maxIterations), by default 1000.

Returns:

The molecule object and the path to the molecule.

Return type:

Tuple[str, Chem.rdchem.Mol | None]

OCDocker.Ligand.multiple_molecules_sdf(molecule)

Parse a .sdf or .mol2 file with multiple molecules returning a list of ligands.

Parameters:

molecule (str | rdkit.Chem.rdchem.Mol) – Path to a molecule file or an RDKit molecule object

Returns:

A list of ligands.

Return type:

List[Ligand]

OCDocker.Ligand.read_descriptors_from_json(path: str, return_data: Literal[True]) → Dict[str, int | float | str] | None

OCDocker.Ligand.read_descriptors_from_json(path: str, return_data: Literal[False] = False) → Tuple[str | float | int, ...] | None

Read the descriptors from a JSON file.

Parameters:

• path (str) – The path to the JSON file.

• return_data (bool, optional) – If True, returns a dictionary with the descriptors. If False, returns a dictionary with the descriptors, by default False.

Returns:

The descriptors or None if an error occurs.

Return type:

Dict[str, str | float | int]] | Tuple[str | float | int]] | None

OCDocker.Ligand.split_molecules(molecule, output_dir='', prefix='ligand')

Given a molecule file, checks if it has more than one ligand, if positive, splits the file into multiple single molecule files. Uses openbabel python library. TODO: Make this function work better with the new database structure.

Parameters:

• molecule (str) – The path to the molecule file.

• output_dir (str, optional) – The path to the output directory, by default “”

• prefix (str, optional) – The prefix for the output files, by default “ligand”

Returns:

A list of paths to the new files.

Return type:

List[str]

OCDocker.Ligand.func(molecule)

Compute the NOCount descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The NOCount value or None if parsing the descriptor fails.

Return type:

float | None

OCDocker.Ligand.class_func(self)

Compute the NOCount descriptor for the Ligand object.

Parameters:

molecule (rdkit.Chem.rdchem.Mol) – The molecule to be evaluated.

Returns:

The NOCount value or None if parsing the descriptor fails.

Return type:

float | None