rdkit.Chem.rdReducedGraphs module¶
Module containing functions to generate and work with reduced graphs
- rdkit.Chem.rdReducedGraphs.GenerateErGFingerprintForReducedGraph((Mol)mol[, (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((Mol)mol[, (AtomPairsParameters)atomTypes=0]) Mol : ¶
Returns the reduced graph for a molecule
- C++ signature :
RDKit::ROMol* GenerateMolExtendedReducedGraph(RDKit::ROMol [,boost::python::api::object=0])
- rdkit.Chem.rdReducedGraphs.GetErGFingerprint((Mol)mol[, (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]]]])