Ingvarstep
released this
15 Feb 16:01
·
4 commits
to main
since this release
Supported functions:
- smiles_to_iupac - converts a SMILES representation to an IUPAC name;
- iupac_to_smiles - converts an IUPAC name ot a SMILES representation;
- validate_iupac - validates the conversion accuracy of a chemical representation by performing a round-trip conversion.