rdkit.Chem.Suppliers.DbMolSupplier module

Supplies a class for working with molecules from databases

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

Bases: MolSupplier

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

DbResults should be a subclass of Dbase.DbResultSet.DbResultBase

GetColumnNames()

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

Bases: DbMolSupplier

DbMol supplier supporting only forward iteration

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

DbResults should be an iterator for Dbase.DbResultSet.DbResultBase

NextMol()

NOTE: this has side effects

Reset()

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

Bases: DbMolSupplier

DbResults should be a Dbase.DbResultSet.RandomAccessDbResultSet

NextMol()

Must be implemented in child class

Reset()

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