chemicalchecker.database.molrepo
Molrepo definition.
The Molrepo is a molecule repository (aka library or collection) exposing mappings between various textual representations (SMILES, InChI and InChIKey) for different set of molecules.
Example:
from chemicalchecker.database import Molrepo
molrep = Molrepo.get('drugbank')[0]
len(molrep.molecules)
>>> 9167
Classes
Molrepo table class. |
|
Molrepo-Datasource relationship. |
|
Molrepo-Molecule association object. |