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}

October 2022

voronota-contacts 1.22.3149