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)¶
Bases:
instanceParameters 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[, (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)¶
Bases:
instanceParameters controlling the JSON writer
- C++ signature :
void __init__(_object*)
- property useRDKitExtensions¶
use RDKit extensions to the commonchem format
- rdkit.Chem.rdMolInterchange.MolToJSON((Mol)mol[, (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((AtomPairsParameters)mols[, (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])
