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

[Francois Berenger]

On 2/18/21 10:58 PM, Michael Banck wrote:
> 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.

Ok, I opened this one:
https://github.com/rdkit/rdkit/issues/3826