OEMolToSTDInChI

std::string OEMolToSTDInChI(const OEMolBase &mol)

Creates a standard InChI from a molecule.

Note

The underlying InChI code is v1.06 released on December 15, 2020.

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

• OEMolToInChI function

• OEInChIToMol function

• OECreateInChI function

• OEParseInChI function