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.
|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.