OEMolToSTDInChIΒΆ
std::string OEMolToSTDInChI(const OEMolBase &mol)
Creates a standard InChI from a molecule.
Note
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.
See also
- OEMolToInChI function
- OEInChIToMol function
- OECreateInChI function
- OEParseInChI function