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