rdkit.Chem.rdMolProcessing module — The RDKit 2025.09.6 documentation

# 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