rdkit.Chem.rdMolInterchange module — The RDKit 2025.09.6 documentation

# rdkit.Chem.rdMolInterchange module

Module containing functions for interchange of molecules. Note that this should be considered beta and that the format

> and API will very likely change in future releases.

class rdkit.Chem.rdMolInterchange.JSONParseParameters((object)arg1) → None :

  Bases: `instance`

  Parameters controlling the JSON parser

  C++ signature :

    void __init__(_object*)

  property parseConformers

    parse conformers in the JSON

  property parseProperties

    parse molecular properties in the JSON

  property setAromaticBonds

    set bond types to aromatic for bonds flagged aromatic

  property strictValenceCheck

    be strict when checking atom valences

  property useHCounts

    use atomic H counts from the JSON. You may want to set this to False when parsing queries.

rdkit.Chem.rdMolInterchange.JSONToMols((str)jsonBlock[, (rdkit.Chem.rdMolDescriptors.AtomPairsParameters)params=None]) → tuple :

  Convert JSON to a tuple of molecules

  > ARGUMENTS:

  >   - jsonBlock: the molecule to work with

  >   - params: (optional) JSONParseParameters controlling the JSON parsing

  > RETURNS:

  >   a tuple of Mols

  C++ signature :

    boost::python::tuple JSONToMols(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,boost::python::api::object=None])

class rdkit.Chem.rdMolInterchange.JSONWriteParameters((object)arg1) → None :

  Bases: `instance`

  Parameters controlling the JSON writer

  C++ signature :

    void __init__(_object*)

  property useRDKitExtensions

    use RDKit extensions to the commonchem format

rdkit.Chem.rdMolInterchange.MolToJSON((rdkit.Chem.rdchem.Mol)mol[, (rdkit.Chem.rdMolDescriptors.AtomPairsParameters)params=None]) → str :

  Convert a single molecule to JSON

  > ARGUMENTS:

  >   - mol: the molecule to work with

  > RETURNS:

  >   a string

  C++ signature :

    std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > MolToJSON(RDKit::ROMol [,boost::python::api::object=None])

rdkit.Chem.rdMolInterchange.MolsToJSON((rdkit.Chem.rdMolDescriptors.AtomPairsParameters)mols[, (rdkit.Chem.rdMolDescriptors.AtomPairsParameters)params=None]) → str :

  Convert a set of molecules to JSON

  > ARGUMENTS:

  >   - mols: the molecules to work with

  > RETURNS:

  >   a string

  C++ signature :

    std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > MolsToJSON(boost::python::api::object [,boost::python::api::object=None])