On Thursday, May 18, 2017 at 3:55:01 AM UTC-7, qasi...@gmail.com wrote: > @jladasky and @Gregory: >
> 3) Divide the ligand molecule into two parts (except for ligand heavy atom > closest to the COM of the whole ligand) based on the COM previously > calculated. OK, now I agree with Gregory Ewing. This part of your problem is incompletely defined. Divide the molecule into two parts... how? You need to choose a plane in 3-dimensional space which cuts your molecule in two. Describe the criteria that this cut needs to satisfy. -- https://mail.python.org/mailman/listinfo/python-list
