Hello Andrew,
I created pull request on github [
https://github.com/openbabel/openbabel/pull/96]
----
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl
2014-10-20 15:14 GMT+02:00 Andrew Dalke <da...@dalkescientific.com>:
> Hi all,
>
> Open Babel's MACCS definitions derive from RDKit's. As such, it doesn't
> define key 44 because Greg didn't know what "OTHER" meant.
>
> You can see that in
> https://github.com/openbabel/openbabel/blob/master/data/MACCS.txt
> with
> 44:('?',0), # OTHER
>
> Since that time, Accelrys has published a white paper which clarifies
> a few things, including what "other" means. See my essay at
>
>
> http://www.dalkescientific.com/writings/diary/archive/2014/10/17/maccs_key_44.html
>
> for details.
>
> As a result, I proposed and Greg agreed that that definition be
> added to RDKit's implementation. The issues report is at
>
> https://github.com/rdkit/rdkit/issues/352
>
> the commit message is at
>
>
> https://github.com/rdkit/rdkit/commit/f48812238d6e7eb89cdb62920b176a242e1561d9
>
> and the pattern is
>
> [!#1;!#6;!#7;!#8;!#9;!#14;!#15;!#16;!#17;!#35;!#53]
>
> My argument for making a change is that so many people expect that
> a MACCS keys implementation means one thing (at least up to
> chemistry perception differences), and key 44 will affect the
> a chemical similarity measure, in a non-trivial and chemically
> relevant way (the other missing key, "isotope", doesn't have a real
> chemical difference in the same way).
>
> I think Open Babel should also make that change.
>
> Cheers,
>
> Andrew
> da...@dalkescientific.com
>
>
>
>
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