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VORONOTA-CONTACTS(1) User Commands VORONOTA-CONTACTS(1)

NAME

voronota-contacts - calculate and query interatomic contacts

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 format
--input-filter-query
string input atoms filtering query parameters
--contacts-query
string contacts query parameters
--contacts-query-additional
string additional contacts query parameters
--cache-dir
string path to cache directory
--sum-at-end
flag to print sum of areas as the last line in output
--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

Standard output (multiple lines):

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