Hello, My aim for using open babel is: -To generate all possible combination of torsion angles (upto 7 bonds) -Generate SDF file of each of such combination.
My Approach: -I tried to use OBRotor , OBRotorList and all other Rotor classes , i couldnt find any way to change the torsion angle of single bond (I was able to predict rotatable bond by RotorList>Size()) but couldnt retrive the information. - I had little success with using OBRotamer>AddRotamer>mol.GetConfoemers(). but still i cant control the output My problems: - Can't identify which are the atoms which can be feeded to OBMol.SetTorsion() - Cant find any way by which i can feed torsion angle to the rotatable bond. Any guidance /Help or Suggestions will be appriciated, Thanks, Pranav Khade. -- View this message in context: http://forums.openbabel.org/Getting-atoms-which-i-can-feed-to-SetTorsion-tp4658695.html Sent from the General discussion mailing list archive at Nabble.com. ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
