OCDocker.DB.Models.Complexes module¶

SQLAlchemy model for docking complexes with dynamic descriptor columns.

Usage:

from OCDocker.DB.Models.Complexes import Complexes

class OCDocker.DB.Models.Complexes.Complexes(**kwargs)[source]¶

Bases: Base

Define the Complex table

id¶

Primary key of the table

Type:: Integer

ligand_id¶

Foreign key referencing the Ligands table

Type:: Integer

receptor_id¶

Foreign key referencing the Receptors table

Type:: Integer

ligand¶

Relationship to the Ligands table

Type:: Ligands

receptor¶

Relationship to the Receptors table

Type:: Receptors

allDescriptors¶

List of all descriptor column names

Type:: list

ligand_id¶

receptor_id¶

ligand¶

receptor¶

descriptors_names = {'gnina_': ['ad4_scoring', 'default', 'dkoes_fast', 'dkoes_scoring', 'dkoes_scoring_old', 'vina', 'vinardo'], 'oddt_': ['rfscore_v1', 'rfscore_v2', 'rfscore_v3', 'PLECrf_p5_l1_s65536', 'nnscore'], 'plants_': ['chemplp', 'plp', 'plp95'], 'smina_': ['vina', 'scoring_dkoes', 'vinardo', 'old_scoring_dkoes', 'fast_dkoes', 'scoring_ad4'], 'vina_': ['vina', 'vinardo']}¶

allDescriptors = ['SMINA_VINA', 'SMINA_SCORING_DKOES', 'SMINA_VINARDO', 'SMINA_OLD_SCORING_DKOES', 'SMINA_FAST_DKOES', 'SMINA_SCORING_AD4', 'VINA_VINA', 'VINA_VINARDO', 'GNINA_AD4_SCORING', 'GNINA_DEFAULT', 'GNINA_DKOES_FAST', 'GNINA_DKOES_SCORING', 'GNINA_DKOES_SCORING_OLD', 'GNINA_VINA', 'GNINA_VINARDO', 'PLANTS_CHEMPLP', 'PLANTS_PLP', 'PLANTS_PLP95', 'ODDT_RFSCORE_V1', 'ODDT_RFSCORE_V2', 'ODDT_RFSCORE_V3', 'ODDT_PLECRF_P5_L1_S65536', 'ODDT_NNSCORE', 'OCSCORE']¶

GNINA_AD4_SCORING¶

GNINA_DEFAULT¶

GNINA_DKOES_FAST¶

GNINA_DKOES_SCORING¶

GNINA_DKOES_SCORING_OLD¶

GNINA_VINA¶

GNINA_VINARDO¶

OCSCORE¶

ODDT_NNSCORE¶

ODDT_PLECRF_P5_L1_S65536¶

ODDT_RFSCORE_V1¶

ODDT_RFSCORE_V2¶

ODDT_RFSCORE_V3¶

PLANTS_CHEMPLP¶

PLANTS_PLP¶

PLANTS_PLP95¶

SMINA_FAST_DKOES¶

SMINA_OLD_SCORING_DKOES¶

SMINA_SCORING_AD4¶

SMINA_SCORING_DKOES¶

SMINA_VINA¶

SMINA_VINARDO¶

VINA_VINA¶

VINA_VINARDO¶

created_at¶

id¶

modified_at¶

name¶