linchemin.cheminfo.constructors.MoleculeConstructor

class linchemin.cheminfo.constructors.MoleculeConstructor(molecular_identity_property_name: str = 'smiles', hash_list: list = ['inchi_key', 'inchikey_KET_15T', 'cx_smiles'])

Class implementing the constructor of the Molecule class

Attributes:

molecular_identity_property_name: a string indicating which kind of input string determines the identity

of the object (e.g. ‘smiles’)

hash_list: a list containing the additional hash values to be computed

__init__(molecular_identity_property_name: str = 'smiles', hash_list: list = ['inchi_key', 'inchikey_KET_15T', 'cx_smiles'])

Methods

__init__([molecular_identity_property_name, ...])
build_from_molecule_string(molecule_string, ...)	Build a Molecule instance from a string representation.
build_from_rdmol(rdmol)	Build a Molecule instance from a rdkit Mol instance.