Hi Norwid, On 2024-09-18 16:13, Norwid Behrnd via Debichem-devel wrote:
The compiled reference executable of InChI 1.07.1[1] for Linux 64bit assigns InChI for .sdf in either v2000, or v3000 dialect. While replying to an issue report,[2] I noticed `inchi_main` as packaged by DebiChem currently supports only the elder v2000 style. I suggest to amend the package's functionality to allow either input format be accepted.
Is SDF v3000 dialect supported by InChI? From the following message excerpt:
Error 171 (no INChI; Molfile V3000 input is not supported) inp structure #1. Structure 2 could not be read: Detected end of file. Processed 1 structure, 1 error.
I gather that InChI does not yet support it. If it does support, but the packaged inchi_main executable is unable to read it, maybe some build setting is missing in Debian build? If so, I can turn it on.
Best wishes, Andrius
[1] https://github.com/openbabel/openbabel/releases [2] https://github.com/IUPAC-InChI/InChI/issues/52
