rdkit.Chem.Fingerprints.DbFpSupplier module

Supplies a class for working with fingerprints from databases #DOC

class rdkit.Chem.Fingerprints.DbFpSupplier.DbFpSupplier(dbResults, fpColName='AutoFragmentFp', usePickles=True)

Bases: rdkit.VLib.Node.VLibNode

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

GetColumnNames()

next()

class rdkit.Chem.Fingerprints.DbFpSupplier.ForwardDbFpSupplier(*args, **kwargs)

Bases: rdkit.Chem.Fingerprints.DbFpSupplier.DbFpSupplier

DbFp supplier supporting only forward iteration

>>> from rdkit import RDConfig
>>> from rdkit.Dbase.DbConnection import DbConnect
>>> fName = RDConfig.RDTestDatabase
>>> conn = DbConnect(fName,'simple_combined')
>>> suppl = ForwardDbFpSupplier(conn.GetData())

we can loop over the supplied fingerprints: >>> fps = [] >>> for fp in suppl: ... fps.append(fp) >>> len(fps) 12

NextItem()

NOTE: this has side effects

reset()

class rdkit.Chem.Fingerprints.DbFpSupplier.RandomAccessDbFpSupplier(*args, **kwargs)

Bases: rdkit.Chem.Fingerprints.DbFpSupplier.DbFpSupplier

DbFp supplier supporting random access: >>> import os.path >>> from rdkit import RDConfig >>> from rdkit.Dbase.DbConnection import DbConnect >>> fName = RDConfig.RDTestDatabase >>> conn = DbConnect(fName,’simple_combined’) >>> suppl = RandomAccessDbFpSupplier(conn.GetData()) >>> len(suppl) 12

we can pull individual fingerprints: >>> fp = suppl[5] >>> fp.GetNumBits() 128 >>> fp.GetNumOnBits() 54

a standard loop over the fingerprints: >>> fps = [] >>> for fp in suppl: ... fps.append(fp) >>> len(fps) 12

or we can use an indexed loop: >>> fps = [None]*len(suppl) >>> for i in range(len(suppl)): ... fps[i] = suppl[i] >>> len(fps) 12

NextItem()

reset()