rdkit.Chem.rdReducedGraphs module

Module containing functions to generate and work with reduced graphs

rdkit.Chem.rdReducedGraphs.GenerateErGFingerprintForReducedGraph((rdkit.Chem.rdchem.Mol)mol[, (rdkit.Chem.rdMolDescriptors.AtomPairsParameters)atomTypes=0[, (float)fuzzIncrement=0.3[, (int)minPath=1[, (int)maxPath=15]]]]) → object :

Returns the ErG fingerprint vector for a reduced graph

C++ signature :

_object* GenerateErGFingerprintForReducedGraph(RDKit::ROMol [,boost::python::api::object=0 [,double=0.3 [,int=1 [,int=15]]]])

rdkit.Chem.rdReducedGraphs.GenerateMolExtendedReducedGraph((rdkit.Chem.rdchem.Mol)mol[, (rdkit.Chem.rdMolDescriptors.AtomPairsParameters)atomTypes=0]) → rdkit.Chem.rdchem.Mol :

Returns the reduced graph for a molecule

C++ signature :

RDKit::ROMol* GenerateMolExtendedReducedGraph(RDKit::ROMol [,boost::python::api::object=0])

rdkit.Chem.rdReducedGraphs.GetErGFingerprint((rdkit.Chem.rdchem.Mol)mol[, (rdkit.Chem.rdMolDescriptors.AtomPairsParameters)atomTypes=0[, (float)fuzzIncrement=0.3[, (int)minPath=1[, (int)maxPath=15]]]]) → object :

Returns the ErG fingerprint vector for a molecule

C++ signature :

_object* GetErGFingerprint(RDKit::ROMol [,boost::python::api::object=0 [,double=0.3 [,int=1 [,int=15]]]])