Column and Data Types

class razi.chemtypes.Molecule(chemical_index=True, **kwargs)

Molecule column type for chemical databases.

Represents a molecular structure.

class razi.chemtypes.QMolecule(**kwargs)

QMolecule column type for chemical databases.

Represents a query molecule (a structural pattern, e.g. a SMARTS equivalent).

class razi.chemtypes.BitFingerprint(chemical_index=True, **kwargs)

Bitstring fingerprint column type for chemical databases.

class razi.chemtypes.CntFingerprint(chemical_index=True, **kwargs)

Count vector fingerprint column type for chemical databases.