rdkit.Chem.inchi module¶
- 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.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.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.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
- 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.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.MolToInchiKey(mol, options='')¶
Returns the standard InChI key for a molecule
Returns: the standard InChI key returned by InChI API for the input molecule