Package rdkit :: Package Chem :: Module rdReducedGraphs
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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
hash(x)
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]]]])