linchemin.cheminfo.models.Molecule

class linchemin.cheminfo.models.Molecule(smiles: str = <factory>, molecular_identity_property_name: str = <factory>, uid: int = <factory>, hash_map: dict = <factory>, rdmol: ~rdkit.Chem.rdchem.Mol | None = None, rdmol_mapped: ~rdkit.Chem.rdchem.Mol | None = None, identity_property: str = <factory>)

Class holding information of a chemical compound

__init__(smiles: str = <factory>, molecular_identity_property_name: str = <factory>, uid: int = <factory>, hash_map: dict = <factory>, rdmol: ~rdkit.Chem.rdchem.Mol | None = None, rdmol_mapped: ~rdkit.Chem.rdchem.Mol | None = None, identity_property: str = <factory>) → None

Methods

__init__([smiles, ...])
to_dict()	To return a dictionary with all the attributes of the Molecule instance

Attributes

rdmol	(Union[cif.Mol, None]) The unmapped RDKit Molecule object
rdmol_mapped	(Union[cif.Mol, None]) The mapped RDKit Molecule object (if any)
smiles	(str) The canonical smiles of the molecule
molecular_identity_property_name	(str) The name of the property definying the identity of the molecule
uid	(int) The unique identifier of the molecule
hash_map	(dict) The dictionary mapping various properties (smiles, inchi_key, ety..) with their values
identity_property	(str) The identity property of the molecule