rdkit.Chem.rdReducedGraphs

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]]]])