Package rdkit :: Package Chem :: Module rdinchi
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Module rdinchi

Functions [hide private]
 
InchiToInchiKey(...)
InchiToInchiKey( (str)inchi) -> str : return the InChI key for an InChI string
 
InchiToMol(...)
InchiToMol( (str)inchi [, (bool)sanitize=True [, (bool)removeHs=True]]) -> tuple : return a ROMol for a InChI string
 
MolToInchi(...)
MolToInchi( (Mol)mol [, (str)options='']) -> tuple : return the InChI for a ROMol molecule.
Variables [hide private]
  __package__ = None
hash(x)
Function Details [hide private]

InchiToInchiKey(...)

 

InchiToInchiKey( (str)inchi) -> str :
    return the InChI key for an InChI string

    C++ signature :
        std::string InchiToInchiKey(std::string)

InchiToMol(...)

 

InchiToMol( (str)inchi [, (bool)sanitize=True [, (bool)removeHs=True]]) -> tuple :
    return a ROMol for a InChI string

    C++ signature :
        boost::python::tuple InchiToMol(std::string [,bool=True [,bool=True]])

MolToInchi(...)

 

MolToInchi( (Mol)mol [, (str)options='']) -> tuple :
    return the InChI for a ROMol molecule. If options is an emptystring, standard InChI string is returned

    C++ signature :
        boost::python::tuple MolToInchi(RDKit::ROMol [,std::string=''])