VORONOTA-CONTACTS

NAME

voronota-contacts - manual page for voronota-contacts 1.22.3149

DESCRIPTION

’voronota-contacts’ script provides a way for calculating and querying interatomic contacts with just one command (without the need to construct a pipeline from ’voronota’ calls).

Basic options:

--input | -i

string * input structure file in PDB or mmCIF format

--input-filter-query

string input atoms filtering query parameters

--contacts-query

string contacts query parameters

--contacts-query-additional

string additional, preceeding query parameters, default is ’--match-min-seq-sep 1’

--cache-dir

string path to cache directory

--sum-at-end

flag to print sum of areas as the last line in output

--tsv-output

flag to output table in tab-separated values format with header

--help | -h

flag to display help message and exit

Advanced options:

--output-drawing

string output file with drawing script for PyMol

--drawing-parameters

string drawing parameters

--wireframe-drawing

flag to draw wireframe representation of contacts

--multiple-models

flag to handle multiple models in PDB file

--use-hbplus

flag to run ’hbplus’ to tag H-bonds

Standard output (multiple lines):

{contacting atom} {contacting atom} {contact area} {distance between atoms centers} {tags} {adjunct values}