This is a script to filter a set of conformers of a molecule or set of molecules based on the number of unusual torsion angles. Running the script with the -h or --help option will give a full usage description, but the simplest usage is the following:
python .\conformer_filter_density.py .\2uwd_conformers.sdf .\2uwd_passed.sdf
You must be signed in to post in this forum.
Terms & Conditions