So I have no scripting skills in python but I can use pymol reasonably well.
I want to superimpose (pair_fit) 4 atoms (all the same) from a library of conformers onto a template molecule (similar to clustering after conformational searching). I could probably nut out how to do the pairfitting actually I could do this easily by command line but I have > 100 molecules so I’m not sure how to script this.
Any help would be welcome
Joel Tyndall, PhD
Senior Lecturer in Medicinal Chemistry
National School of Pharmacy
University of Otago
PO Box 56 Dunedin 9054
Ph: +64 3 479 7293