Hi folks,

 

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

 

Cheers


Joel

 

_________________________________

Joel Tyndall, PhD

Senior Lecturer in Medicinal Chemistry
National School of Pharmacy
University of Otago
PO Box 56 Dunedin 9054
New Zealand  

Skype: jtyndall

 

Ph: +64 3 479 7293