On 02/04/2013 10:20, Rajeev Roy wrote: > On 02/04/2013 07:51, Rajeev Roy wrote: > > I have a confusion regarding validity of descriptors appended by help of > > the plugin provided in openbabel.
> I''m talking about accuracy of each descriptor. > > And at the same time I also included rotor (i.e. number of > rotatable_bond) as a descriptor in plugindefines.txt, as per your last > suggestion. As it wasn't listed in descriptors list initially. See a discussion in the thread http://forums.openbabel.org/Counting-rotors-td957636.html where it is pointed out that this count does not include all the rotors needed for a full statistical mechanics calculation. The simple count does include CN bonds in amides which are sometimes excluded, but others more expert in cheminformatics will have to comment on the subtleties. It would obviously help if you said what you hope to do with the count. Chris ------------------------------------------------------------------------------ Own the Future-Intel(R) Level Up Game Demo Contest 2013 Rise to greatness in Intel's independent game demo contest. Compete for recognition, cash, and the chance to get your game on Steam. $5K grand prize plus 10 genre and skill prizes. Submit your demo by 6/6/13. http://altfarm.mediaplex.com/ad/ck/12124-176961-30367-2 _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
