OCDocker.DB.Models.Pockets module¶
SQLAlchemy model for pocket descriptors and their receptor relationship.
A receptor may hold several pockets, so the pocket row references its receptor and the receptor table never references a pocket.
Usage:
from OCDocker.DB.Models.Pockets import Pockets
- class OCDocker.DB.Models.Pockets.Pockets(**kwargs)[source]¶
Bases:
BaseSQLAlchemy model for pocket descriptor columns.
Dynamic columns are added from
OCDocker.Pocket.Pocket.allDescriptors.- id¶
Primary key.
- Type:
sqlalchemy.Integer
- receptor_id¶
Foreign key to
Receptors.- Type:
sqlalchemy.Integer
- reference_ligand¶
Reference ligand used to define the pocket.
- Type:
sqlalchemy.String
- cutoff¶
Heavy-atom distance cutoff (angstroms) used to define the pocket.
- Type:
sqlalchemy.Float
- residues¶
Pocket residues as
chain:number:insertion:resnamejoined by;.- Type:
sqlalchemy.Text
- allDescriptors¶
Names of dynamically mapped descriptor columns (class attribute).
- Type:
list[str]
- receptor_id¶
- receptor¶
- reference_ligand¶
- cutoff¶
- residues¶
- descriptors_names = {'count': ['A', 'R', 'N', 'D', 'C', 'Q', 'E', 'G', 'H', 'I', 'L', 'K', 'M', 'F', 'P', 'S', 'T', 'W', 'Y', 'V']}¶
- single_descriptors = ['TotalAALength', 'countChain', 'SASA', 'GRAVY', 'Aromaticity', 'NetCharge', 'countHBondDonors', 'countHBondAcceptors']¶
- Aromaticity¶
- GRAVY¶
- NetCharge¶
- SASA¶
- TotalAALength¶
- allDescriptors = ['countA', 'countR', 'countN', 'countD', 'countC', 'countQ', 'countE', 'countG', 'countH', 'countI', 'countL', 'countK', 'countM', 'countF', 'countP', 'countS', 'countT', 'countW', 'countY', 'countV', 'TotalAALength', 'countChain', 'SASA', 'GRAVY', 'Aromaticity', 'NetCharge', 'countHBondDonors', 'countHBondAcceptors']¶
- countA¶
- countC¶
- countChain¶
- countD¶
- countE¶
- countF¶
- countG¶
- countH¶
- countHBondAcceptors¶
- countHBondDonors¶
- countI¶
- countK¶
- countL¶
- countM¶
- countN¶
- countP¶
- countQ¶
- countR¶
- countS¶
- countT¶
- countV¶
- countW¶
- countY¶
- created_at¶
- id¶
- modified_at¶
- name¶