Used PyMOL to detect lattice contacts that are within a cutoff to a ligand.
Currently, this requires installing a separate pymol environment.
Multiprocessed script that takes test split data and estimates the contacts for a given ligand system: detect for both total number of contacts from lattice to ligand, and total number of ligand atoms involved in the contacts.
Ideally, this should be done at the earlier stage of annotation, but currently may be too slow to run for the entire dataset.
Used PyMOL to detect lattice contacts that are within a cutoff to a ligand.
Currently, this requires installing a separate pymol environment.
Multiprocessed script that takes test split data and estimates the contacts for a given ligand system: detect for both total number of contacts from lattice to ligand, and total number of ligand atoms involved in the contacts.
Ideally, this should be done at the earlier stage of annotation, but currently may be too slow to run for the entire dataset.