rdkit.Chem.rdMolProcessing module

Module containing functions for working with groups of molecules

rdkit.Chem.rdMolProcessing.GetFingerprintsForMolsInFile((str)filename[, (rdkit.Chem.rdMolDescriptors.AtomPairsParameters)generator=None[, (SupplierOptions)options=<rdkit.Chem.rdMolProcessing.SupplierOptions object at 0x7b87ef89cee0>]]) → tuple :

returns the fingerprints for the molecules in a file (32 bit version)

C++ signature :

boost::python::tuple GetFingerprintsForMolsInFile(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,boost::python::api::object=None [,RDKit::GeneralMolSupplier::SupplierOptions=<rdkit.Chem.rdMolProcessing.SupplierOptions object at 0x7b87ef89cee0>]])

GetFingerprintsForMolsInFile( (str)filename [, (rdkit.Chem.rdMolDescriptors.AtomPairsParameters)generator=None [, (SupplierOptions)options=<rdkit.Chem.rdMolProcessing.SupplierOptions object at 0x7b87ef89cfb0>]]) -> tuple :

returns the fingerprints for the molecules in a file (64 bit version)

C++ signature :

boost::python::tuple GetFingerprintsForMolsInFile(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,boost::python::api::object=None [,RDKit::GeneralMolSupplier::SupplierOptions=<rdkit.Chem.rdMolProcessing.SupplierOptions object at 0x7b87ef89cfb0>]])

class rdkit.Chem.rdMolProcessing.SupplierOptions((object)arg1) → None :

Bases: instance

Supplier Options

C++ signature :

void __init__(_object*)

property confId2D

used for TDT files

property confId3D

used for TDT files

property delimiter

used for SMILES files

property nameColumn

used for SMILES files

property nameRecord

used for TDT files

property numThreads

the number of threads to use while working

property removeHs

None( (rdkit.Chem.rdMolProcessing.SupplierOptions)arg1) -> bool:

C++ signature :

bool {lvalue} None(RDKit::GeneralMolSupplier::SupplierOptions {lvalue})

property sanitize

None( (rdkit.Chem.rdMolProcessing.SupplierOptions)arg1) -> bool:

C++ signature :

bool {lvalue} None(RDKit::GeneralMolSupplier::SupplierOptions {lvalue})

property smilesColumn

used for SMILES files

property strictParsing

None( (rdkit.Chem.rdMolProcessing.SupplierOptions)arg1) -> bool:

C++ signature :

bool {lvalue} None(RDKit::GeneralMolSupplier::SupplierOptions {lvalue})

property titleLine

used for SMILES files