rdkit.Chem.Suppliers.DbMolSupplier module

Supplies a class for working with molecules from databases

class rdkit.Chem.Suppliers.DbMolSupplier.DbMolSupplier(dbResults, molColumnFormats={'MOLPKL': 'PKL', 'SMILES': 'SMI', 'SMI': 'SMI'}, nameCol='', transformFunc=None, **kwargs)

Bases: rdkit.Chem.Suppliers.MolSupplier.MolSupplier

new molecules come back with all additional fields from the database set in a “_fieldsFromDb” data member

GetColumnNames()

class rdkit.Chem.Suppliers.DbMolSupplier.ForwardDbMolSupplier(dbResults, **kwargs)

Bases: rdkit.Chem.Suppliers.DbMolSupplier.DbMolSupplier

DbMol supplier supporting only forward iteration

new molecules come back with all additional fields from the database set in a “_fieldsFromDb” data member

NextMol()

NOTE: this has side effects

Reset()

class rdkit.Chem.Suppliers.DbMolSupplier.RandomAccessDbMolSupplier(dbResults, **kwargs)

Bases: rdkit.Chem.Suppliers.DbMolSupplier.DbMolSupplier

NextMol()

Reset()

rdkit.Chem.Suppliers.DbMolSupplier.warning(msg, dest=<_io.TextIOWrapper name='<stderr>' mode='w' encoding='UTF-8'>)