mdciao.cli

Programatic access to the CLI methods

residue_neighborhoods(residues, trajectories)	Per-residue neighborhoods based on contact frequencies between pairs of residues.
interface(trajectories[, topology, …])	Contact-frequencies between two groups of residues
sites(site_inputs, trajectories[, topology, …])	Compute distances between groups of contact-pairs that are already pre-defined as sites
compare(datasets[, graphic_ext, …])	Compare contact frequencies across different sets of data
residue_selection(expression, top[, …])	Find residues in an input topology using Unix filename pattern matching like in an ‘ls’ Unix operation.
pdb(code[, filename, verbose, url])	Return a Trajectory from a four-letter PDB code via RCSB PBB lookup
fragment_overview(topology[, methods, AAs])	Prints the fragments obtained by get_fragments for the available methods.