> AFAIU, OpenBabel allows search of internal rotations via the list of rotable > bonds. In OB terms, "Rotor" is a rotable bond, but I need to get rotors in > sense of groups of atoms which take part in internal rotations.
What you're saying is that you want the list of atoms affected by a particular rotatable bond? If so, you can get that by a search of the bond graph: atoms attached to the rotated bond, atoms attached to those, etc. I don't think the current code exposes that, but it's fairly easy to write. Best regards, -Geoff ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
