rdkit.Chem.inchi

Package rdkit :: Package Chem :: Module inchi |
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# Module inchi

source code

Classes | [hide private]
| InchiReadWriteError

Functions | [hide private]
MolFromInchi(inchi, sanitize=True, removeHs=True, logLevel=None, treatWarningAsError=False) Construct a molecule from a InChI string | source code
MolToInchiAndAuxInfo(mol, options=`'````'`, logLevel=None, treatWarningAsError=False) Returns the standard InChI string and InChI auxInfo for a molecule | source code
MolToInchi(mol, options=`'````'`, logLevel=None, treatWarningAsError=False) Returns the standard InChI string for a molecule | source code
InchiToInchiKey(inchi) Return the InChI key for the given InChI string. | source code

Variables | [hide private]
| INCHI_AVAILABLE = `True`
| logger = `<rdkit.RDLogger.logger object>`
| logLevelToLogFunctionLookup = ``{`10`:` <bound method logger.debug `...``
| __package__ = ``'``rdkit.Chem``'``

Imports: logging, rdinchi, RDLogger

Function Details | [hide private]

### MolFromInchi(inchi, sanitize=True, removeHs=True, logLevel=None, treatWarningAsError=False) | source code
    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

### MolToInchiAndAuxInfo(mol, options=`'````'`, logLevel=None, treatWarningAsError=False) | source code
    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

### MolToInchi(mol, options=`'````'`, logLevel=None, treatWarningAsError=False) | source code
    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

### InchiToInchiKey(inchi) | source code
    Return the InChI key for the given InChI string. Return None on error

Variables Details | [hide private]

  ### logLevelToLogFunctionLookup Value:
      {10: <bound method logger.debug of <rdkit.RDLogger.logger object at 0x
      7f6ae3504e10>>,
       20: <bound method logger.info of <rdkit.RDLogger.logger object at 0x7
      f6ae3504e10>>,
       30: <bound method logger.warning of <rdkit.RDLogger.logger object at
      0x7f6ae3504e10>>,
       40: <bound method logger.error of <rdkit.RDLogger.logger object at 0x
      7f6ae3504e10>>,
      ...