rdkit.Chem.inchi module — The RDKit 2016.09.1 documentation

# rdkit.Chem.inchi module

`rdkit.Chem.inchi.` `MolToInchiAndAuxInfo`(mol, options='', logLevel=None, treatWarningAsError=False)

  Returns the standard InChI string and InChI auxInfo for a molecule

  Keyword arguments: logLevel – the log level used for logging logs and messages from InChI API. set to None to diable the logging completely treatWarningAsError – set to True to raise an exception in case of a molecule that generates warning in calling InChI API. The resultant InChI string and AuxInfo string as well as the error message are encoded in the exception.

  Returns: a tuple of the standard InChI string and the auxInfo string returned by InChI API, in that order, for the input molecule

`rdkit.Chem.inchi.` `MolToInchi`(mol, options='', logLevel=None, treatWarningAsError=False)

  Returns the standard InChI string for a molecule

  Keyword arguments: logLevel – the log level used for logging logs and messages from InChI API. set to None to diable the logging completely treatWarningAsError – set to True to raise an exception in case of a molecule that generates warning in calling InChI API. The resultant InChI string and AuxInfo string as well as the error message are encoded in the exception.

  Returns: the standard InChI string returned by InChI API for the input molecule

`rdkit.Chem.inchi.` `MolFromInchi`(inchi, sanitize=True, removeHs=True, logLevel=None, treatWarningAsError=False)

  Construct a molecule from a InChI string

  Keyword arguments: sanitize – set to True to enable sanitization of the molecule. Default is True removeHs – set to True to remove Hydrogens from a molecule. This only makes sense when sanitization is enabled logLevel – the log level used for logging logs and messages from InChI API. set to None to diable the logging completely treatWarningAsError – set to True to raise an exception in case of a molecule that generates warning in calling InChI API. The resultant molecule and error message are part of the excpetion

  Returns: a rdkit.Chem.rdchem.Mol instance

exception `rdkit.Chem.inchi.` `InchiReadWriteError`

  Bases: `Exception`

`rdkit.Chem.inchi.` `InchiToInchiKey`(inchi)

  Return the InChI key for the given InChI string. Return None on error