[Debichem-devel] Bug#1082109: Bug#1082109: inchi: support for .sdf (v3000 dialect) is not functional

[Andrius Merkys]

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