table of contents
| VORONOTA-CONTACTS(1) | User Commands | VORONOTA-CONTACTS(1) |
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 |