RDkit: smiles 转化inche, inchikey

原网址链接：http://rdkit.org/docs/source/rdkit.Chem.inchi.html
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.MolBlockToInchiAndAuxInfo(molblock, options=’’, logLevel=None, treatWarningAsError=False)
Returns the standard InChI string and InChI auxInfo for a mol block

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.MolBlockToInchi(molblock, options=’’, logLevel=None, treatWarningAsError=False)
Returns the standard InChI string for a mol block

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

rdkit.Chem.inchi.MolToInchiKey(mol, options=’’)
Returns the standard InChI key for a molecule

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