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 Returns: a tuple with: - the molecule - the return code from the InChI conversion - a string with any messages from the InChI conversion - a string with any log messages from the InChI conversion
 
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
      Returns:
        a tuple with:
          - the molecule
          - the return code from the InChI conversion
          - a string with any messages from the InChI conversion
          - a string with any log messages from the InChI conversion
    

    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.
    
      Arguments:
        - mol: the molecule to use.
        - options: the InChI generation options.
          Options should be prefixed with either a - or a /
          Available options are explained in the InChI technical FAQ:
          http://www.inchi-trust.org/fileadmin/user_upload/html/inchifaq/inchi-faq.html#15.14
          and the User Guide:
          http://www.inchi-trust.org/fileadmin/user_upload/software/inchi-v1.04/InChI_UserGuide.pdf
      Returns:
        a tuple with:
          - the InChI
          - the return code from the InChI conversion
          - a string with any messages from the InChI conversion
          - a string with any log messages from the InChI conversion
          - a string with the InChI AuxInfo
    

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