rdkit.Chem.rdinchi

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=''])