std::string OEMolToInChI(const OEMolBase &mol)

Creates a nonstandard round-trip form of InChI from a molecule. This function suppresses most of the normalizations done for the standard InChI to allow its use for round-trip activities.


The underlying InChI code is v1.05 released on January 27, 2017.

Success rate for OEMolTo[STD]InChI/OEInChIToMol to regenerate input structure SMILES
Database Size Number of failures Success Rate
ChEMBL_23 (OEMolToSTDInChI) 1.7M ~798K 53 %
ChEMBL_23 (OEMolToInChI) 1.7M ~92K 95 %

The round-trip failures relate to InChI structure normalization activities (charge, and/or bond rearrangements) that preclude the ability to recover an arbitrary molecule in its input form.

See also