B IWc! @sdZddlZddlmZddlmZeZejejej ej ej ej ej ejejejiZGdddeZddd Zdd d Zdd dZdddZdddZddZdddZd dddd ddddg ZdS)TN)rdinchi)RDLoggerc@s eZdZdS)InchiReadWriteErrorN)__name__ __module__ __qualname__rr/lib/python3.7/site-packages/rdkit/Chem/inchi.pyr1srFc Csyt|||\}}}}Wn0tk rJ} ztt| dSd} ~ XYnX|dk r|tkrhtd|t|}|dkr|||dkr|dkrt|n t||r|dkrt|||S)aConstruct 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 NzUnsupported log level: %dr) rZ InchiToMol ValueErrorloggererrorstrlogLevelToLogFunctionLookupwarningr) inchiZsanitizeZremoveHslogLeveltreatWarningAsErrormolretcodemessagelogerrr MolFromInchi5s$     rc Cst||\}}}}}|dk rJ|tkr2td|t|} |dkrJ| ||dkrp|dkrft|n t||r|dkrt|||||fS)aeReturns 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 NzUnsupported log level: %drr )r MolToInchirr r rr r) roptionsrrrrrlogsauxrrrr MolToInchiAndAuxInfo]s     rc Cst||\}}}}}|dk rJ|tkr2td|t|} |dkrJ| ||dkrp|dkrft|n t||r|dkrt|||||fS)afReturns 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 NzUnsupported log level: %drr )rMolBlockToInchirr r rr r) molblockrrrrrrrrrrrr MolBlockToInchiAndAuxInfo}s     r"c Csz|ddkr$|r|d7}n|d7}yt||||d\}}Wn8tk rt}z|j\}}}t||Wdd}~XYnX|S)aReturns the standard InChI string for a molecule Keyword arguments: logLevel -- the log level used for logging logs and messages from InChI API. set to None to diable the logging completely treatWarningAsError -- set to True to raise an exception in case of a molecule that generates warning in calling InChI API. The resultant InChI string and AuxInfo string as well as the error message are encoded in the exception. Returns: the standard InChI string returned by InChI API for the input molecule AuxNonez /AuxNonez/AuxNone)rrN)findrrargs)rrrrrrinstrrrr rs  rc Csz|ddkr$|r|d7}n|d7}yt||||d\}}Wn8tk rt}z|j\}}}t||Wdd}~XYnX|S)aReturns 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 r#r$z /AuxNonez/AuxNone)rrN)r%r"rr&)r!rrrrrr'rrrr r s  r cCst|}|r|SdSdS)zEReturn the InChI key for the given InChI string. Return None on errorN)rInchiToInchiKey)rZretrrr r(s r(cCs t||S)zReturns the standard InChI key for a molecule Returns: the standard InChI key returned by InChI API for the input molecule )r MolToInchiKey)rrrrr r)sr)INCHI_AVAILABLE)TTNF)rNF)rNF)rNF)rNF)r)r*ZloggingZ rdkit.ChemrZrdkitrr INFOinfoDEBUGdebugZWARNINGrZCRITICALZcriticalZERRORr r Exceptionrrrr"rr r(r)__all__rrrr  s&    (