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 ------------------------------------------------------------------------------ Comprehensive Server Monitoring with Site24x7. Monitor 10 servers for $9/Month. Get alerted through email, SMS, voice calls or mobile push notifications. Take corrective actions from your mobile device. http://p.sf.net/sfu/Zoho _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
