There are actually a fair few small modifications to the InChI 1.04 code
bundled in Open Babel. Most look superficial, but one that actually slightly
changes the behaviour is the increase of MAX_ATOMS to 65534 in ichisize.h. The
more recent InChI 1.05 implements a similar change, but uses a value of 32766
and outputs InChIs starting with “1B” (for beta?) instead of “1S” above 1024
atoms.
I think in future it would be better to download the unmodified InChI release
on-demand when building, instead of bundling it. Like what is done for
RapidJSON:
https://github.com/openbabel/openbabel/blob/master/CMakeLists.txt#L463-L490
Matt
On 6 June 2018 at 15:13:26, Geoffrey Hutchison (geoff.hutchi...@gmail.com)
wrote:
> Not sure how relevant this is to OpenBabel, but I assume we modify InChi
> in order to integrate it?
No, we do not modify the InChI code in any way in the integration.
> Did somebody bring this up with the Inchi Trust?
I would guess 'no.' I don't think IUPAC or the InChI Trust really understand
software licensing issues. IANAL, but I know that similar issues have been
brought up over the lifetime of InChI.
I think their basic concern is someone modifying the InChI code (such as it is)
so that it no longer produces correct InChI - which then breaks the entire
point of an InChI. So I understand the intent of the clause, but that shouldn't
be in the license - just a trademark on InChI, such that claiming it implies
correctness.
I'd suggest posting on the InChI mailing list.
-Geoff
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