Hi, > Is there a way to append ROTATABLE_BOND as a descriptor in openbabel, If is > there any then please help me.
http://forums.openbabel.org/number-of-rotatable-bonds-td959206.html Should be easy to add the corresponding line in openbabel-2.3.1/tools/obprop.cpp, recompile, and run obprop, if that is what you want. Or just run e.g. #!/usr/bin/python import pybel for mol in pybel.readfile("smi", "file.smi"): print mol.OBMol.NumRotors(), "\t", mol.OBMol.GetTitle() Regards, Pascal ------------------------------------------------------------------------------ Own the Future-Intel® 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://p.sf.net/sfu/intel_levelupd2d _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
