mdc_fragments.py

Break a molecular topology into fragments using different heuristics.

usage: mdc_fragment_overview.py [-h] [-m METHODS [METHODS ...]] [--AAs AAS] topology

Positional Arguments

topology

Topology file

Named Arguments

-m, --methods

What methods to test. Default is all.

Default: [‘all’]

--AAs

Print the idxs and labels of these AAs, e.g. R131,GLU30