[Debichem-devel] Bug#983040: Bug#983040: rdkit: doesn't ship with inchi support enabled

[Michael Banck]

tags 983040 +wontfix
merge 983040 964773
thanks

On Thu, Feb 18, 2021 at 03:35:21PM +0200, Andrius Merkys wrote:
> On 2021-02-18 15:27, Michael Banck wrote:
> > On Thu, Feb 18, 2021 at 02:48:49PM +0900, Francois Berenger wrote:
> >> ---
> >> python3
> >> import rdkit
> >> from rdkit import Chem
> >> rdkit.Chem.INCHI_AVAILABLE
> >> # False
> >> ---
> >>
> >> It would be nice if INCHI support is enabled
> >> when building rdkit for Debian.
> >>
> >> If you point me to the bugtracker where I should report
> >> this (not found after 10min of searching...), I might report it there.
> 
> This has already been reported as [#964773]. In short, rdkit cannot be
> built with INCHI support in Debian due to DFSG reasons (please see the
> original bug report for explanation).
> 
> [#964773] https://bugs.debian.org/cgi-bin/bugreport.cgi?bug=964773

Thanks Andrius for the pointer. By the way, I've looked at the INCHI
licenes again, and clause 3 allows to use the INCHI code under the GPL,
was it considered to just go that route in Debian or is there some other
loophole I don't see?

Maybe RDKit could be changed in some way to build against both INCHI
versions, but if that is possible at all, it sounds like a major
project.

Francois, what might help here is opening an issue with RDKit's GitHub
issue tracker and asking them about supporting both versions.


Michael