russell-taylor
commented
3 years ago cctbx has support for symmetry operations.
Open russell-taylor opened 3 years ago
russell-taylor
commented
3 years ago cctbx has support for symmetry operations.
In order to support crystal-contact interactions, the entire contact networks need to be expanded all the way into neighboring molecules, not just the first contact for initial H placements, and that information, or those atoms, passed to Reduce. (Jack Snoeyink tried to implement that in an elegant way, but it failed; more recently, Michael has struggled with that problem and could advise). It would be a nice additional feature, but is not as important as the other rewrite aspects and affects only a quite small fraction of the results.