Package rdkit :: Package Chem :: Module rdReducedGraphs

Module rdReducedGraphs

Module containing functions to generate and work with reduced graphs

Functions

[hide private]

GenerateErGFingerprintForReducedGraph(...)
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

GenerateMolExtendedReducedGraph(...)
GenerateMolExtendedReducedGraph( (Mol)mol [, (AtomPairsParameters)atomTypes=0]) -> Mol : Returns the reduced graph for a molecule

GetErGFingerprint(...)
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

Variables

[hide private]

__package__ = None

Function Details

[hide private]

GenerateErGFingerprintForReducedGraph(...)


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]]]])

GenerateMolExtendedReducedGraph(...)


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])

GetErGFingerprint(...)


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]]]])