Quick Start Guide

Quick Start Guide#

This guide will help you get started with HBAT for molecular interaction analysis.

Basic Usage#

Command Line Interface#

See full CLI options Command-Line Interface.

hbat input.pdb                          # Basic analysis
hbat input.pdb -o results.txt           # Save results to file
hbat input.pdb --hb-distance 3.0        # Custom H-bond distance cutoff
hbat input.pdb --mode local             # Local interactions only
hbat input.pdb --json results.json      # Export to JSON format
hbat --list-presets                     # List available presets
hbat input.pdb --preset high_resolution # Use preset with custom overrides
hbat input.pdb --preset drug_design_strict --hb-distance 3.0

Graphical user interface#

Luanch the GUI with the following command,

hbat-gui

See demo video below for a quick overview of the GUI.



Next Steps#

Contents