{"id":43466444,"url":"https://github.com/abhishektiwari/hbat","last_synced_at":"2026-06-13T04:02:01.941Z","repository":{"id":301988979,"uuid":"1010865844","full_name":"abhishektiwari/hbat","owner":"abhishektiwari","description":"HBAT 2: A Python Package to analyse Hydrogen Bonds and Other Non-covalent Interactions in Macromolecular Structures","archived":false,"fork":false,"pushed_at":"2026-06-13T02:00:10.000Z","size":6102,"stargazers_count":10,"open_issues_count":0,"forks_count":2,"subscribers_count":0,"default_branch":"main","last_synced_at":"2026-06-13T02:15:14.411Z","etag":null,"topics":["bioinformatics","bioinformatics-tool","chemistry","computer-aided-drug-design","crystallography","drug-discovery","halogen-bonds","hydrogen-bonds","molecular-dynamics","molecular-dynamics-simulation","molecular-interactions","noncovalent-interactions","pdb","pi-interaction","protein-data-bank","protein-dna-interactions","protein-ligand-interactions","protein-protein-interaction","structural-bioinformatics","structural-biology"],"latest_commit_sha":null,"homepage":"https://hbat.abhishek-tiwari.com","language":"Python","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"mit","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/abhishektiwari.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":"CONTRIBUTING.md","funding":null,"license":"LICENSE","code_of_conduct":"CODE_OF_CONDUCT.md","threat_model":null,"audit":null,"citation":"CITATION.cff","codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null,"zenodo":null,"notice":null,"maintainers":null,"copyright":null,"agents":null,"dco":null,"cla":null}},"created_at":"2025-06-30T00:29:59.000Z","updated_at":"2026-06-13T02:00:13.000Z","dependencies_parsed_at":"2025-06-30T01:36:04.288Z","dependency_job_id":"deb4aa43-3307-4995-9c82-1d57fff2e037","html_url":"https://github.com/abhishektiwari/hbat","commit_stats":null,"previous_names":["abhishektiwari/hbat","d3ml-org/hbat"],"tags_count":143,"template":false,"template_full_name":null,"purl":"pkg:github/abhishektiwari/hbat","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/abhishektiwari%2Fhbat","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/abhishektiwari%2Fhbat/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/abhishektiwari%2Fhbat/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/abhishektiwari%2Fhbat/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/abhishektiwari","download_url":"https://codeload.github.com/abhishektiwari/hbat/tar.gz/refs/heads/main","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/abhishektiwari%2Fhbat/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":286080680,"owners_count":34271500,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2026-05-26T15:22:16.424Z","status":"online","status_checked_at":"2026-06-13T02:00:06.617Z","response_time":62,"last_error":null,"robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":true,"can_crawl_api":true,"host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":["bioinformatics","bioinformatics-tool","chemistry","computer-aided-drug-design","crystallography","drug-discovery","halogen-bonds","hydrogen-bonds","molecular-dynamics","molecular-dynamics-simulation","molecular-interactions","noncovalent-interactions","pdb","pi-interaction","protein-data-bank","protein-dna-interactions","protein-ligand-interactions","protein-protein-interaction","structural-bioinformatics","structural-biology"],"created_at":"2026-02-03T06:24:23.938Z","updated_at":"2026-06-13T04:02:01.935Z","avatar_url":"https://github.com/abhishektiwari.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"![HBAT](https://github.com/abhishektiwari/hbat/raw/main/hbat.svg)\r\n\r\n# HBAT 2 (Hydrogen Bond Analysis Tool 2) \r\n\r\nA Python package to automate the analysis of potential hydrogen bonds and similar type of weak interactions in macromolecular structures from Protein Data Bank (PDB). HBAT 2 supports both `.pdb` and `.cif` (mmCIF) file formats and uses a geometric approach to identify molecular interactions by analyzing distance and angular criteria.\r\n\r\n**Supported Interaction Types:**\r\n\r\n- **Hydrogen Bonds**: Classical `N-H···O`, `O-H···O`, and weak `C-H···O` interactions\r\n- **Halogen Bonds**: `C-X···A` interactions (`X = Cl, Br, I`)\r\n- **π Interactions**: X-H···π and `C-X···π` interactions with aromatic rings (`Phe`, `Tyr`, `Trp`, `His`, etc.)\r\n- **π-π Stacking**: Aromatic ring-ring interactions (parallel, T-shaped, offset)\r\n- **Carbonyl Interactions**: `n→π*` interactions between carbonyl groups\r\n- **n-π Interactions**: Lone pair interactions with aromatic `π` systems\r\n- **Water Bridges**: Water-mediated hydrogen bond networks connecting protein/ligand residues\r\n- **Ligand Interactions**: Comprehensive detection of all interaction types between ligands and protein/nucleic acid residues\r\n \r\n\u003e **HBAT 2 Web Interface** is Live! Try it out at [hbat-web.abhishek-tiwari.com](https://hbat-web.abhishek-tiwari.com)\r\n\r\n\r\n![GitHub Release](https://img.shields.io/github/v/release/abhishektiwari/hbat)\r\n![GitHub Actions Test Workflow Status](https://img.shields.io/github/actions/workflow/status/abhishektiwari/hbat/test.yml?label=tests)\r\n![PyPI - Version](https://img.shields.io/pypi/v/hbat)\r\n![Python Wheels](https://img.shields.io/pypi/wheel/hbat)\r\n![Python Versions](https://img.shields.io/pypi/pyversions/hbat?logo=python\u0026logoColor=white)\r\n![GitHub last commit](https://img.shields.io/github/last-commit/abhishektiwari/hbat)\r\n![PyPI - Status](https://img.shields.io/pypi/status/hbat)\r\n![Conda Version](https://img.shields.io/conda/v/hbat/hbat)\r\n![License](https://img.shields.io/github/license/abhishektiwari/hbat)\r\n![GitHub Downloads (all assets, all releases)](https://img.shields.io/github/downloads/abhishektiwari/hbat/total?label=GitHub%20Downloads)\r\n![SourceForge Downloads](https://img.shields.io/sourceforge/dt/hbat?label=SourceForge%20Downloads)\r\n![PyPI Downloads](https://img.shields.io/pepy/dt/hbat?label=PyPI%20Downloads)\r\n[![codecov](https://codecov.io/gh/abhishektiwari/hbat/graph/badge.svg?token=QSKYLB3M1V)](https://codecov.io/gh/abhishektiwari/hbat)\r\n[![Socket](https://socket.dev/api/badge/pypi/package/hbat/2.2.11?artifact_id=py3-none-any-whl)](https://socket.dev/pypi/package/hbat/overview/2.2.11/py3-none-any-whl)\r\n[![CodeFactor](https://www.codefactor.io/repository/github/abhishektiwari/hbat/badge/main)](https://www.codefactor.io/repository/github/abhishektiwari/hbat/overview/main)\r\n[![DOI HBAT](https://img.shields.io/badge/10.3233%2FISI-2007-00337?logo=doi\u0026label=10.3233%2FISI-2007-00337\u0026link=https%3A%2F%2Fdoi.org%2F10.3233%2FISI-2007-00337)](https://doi.org/10.3233/ISI-2007-00337)\r\n[![Google Scholar Citation](https://img.shields.io/endpoint?url=https%3A%2F%2Fapi.juleskreuer.eu%2Fcitation-badge.php%3Fshield%26doi%3D10.3233%2FISI-2007-00337\u0026link=https%3A%2F%2Fscholar.google.com%2Fcitations%3Fview_op%3Dview_citation%26hl%3Den%26user%3DMb7eYKYAAAAJ%26citation_for_view%3DMb7eYKYAAAAJ%3Au-x6o8ySG0sC)](https://scholar.google.com/citations?view_op=view_citation\u0026hl=en\u0026user=Mb7eYKYAAAAJ\u0026citation_for_view=Mb7eYKYAAAAJ:u-x6o8ySG0sC)\r\n[![arXiv](https://img.shields.io/badge/arXiv-2602.17712-b31b1b.svg)](https://doi.org/10.48550/arXiv.2602.17712)\r\n[![Chemrxiv](https://img.shields.io/badge/chemrxiv-15000141--v1-green)](https://doi.org/10.26434/chemrxiv.15000141/v1)\r\n[![Google Scholar Citation](https://img.shields.io/endpoint?url=https%3A%2F%2Fapi.juleskreuer.eu%2Fcitation-badge.php%3Fshield%26doi%3D10.26434%2Fchemrxiv.15000141%2Fv1\u0026link=https%3A%2F%2Fscholar.google.com%2Fcitations%3Fview_op%3Dview_citation%26hl%3Den%26user%3DMb7eYKYAAAAJ%26citation_for_view%3DMb7eYKYAAAAJ%3A3bvyWxjaHKcC)](https://scholar.google.com/citations?view_op=view_citation\u0026hl=en\u0026user=Mb7eYKYAAAAJ\u0026citation_for_view=Mb7eYKYAAAAJ:3bvyWxjaHKcC)\r\n\r\n**HBAT Desktop (Mac, Windows, Linux):**\r\n![HBAT Desktop](https://static.abhishek-tiwari.com/hbat/hbat-window-v3.png)\r\n\r\n**HBAT Web:** Try it out at [hbat-web.abhishek-tiwari.com](https://hbat-web.abhishek-tiwari.com)\r\n\r\n![HBAT Web](https://static.abhishek-tiwari.com/hbat/hbat-2-web-v2.png)\r\n\r\n**Visualizing interactions with HBAT Web using D3MOl and PyMOL (PDB Entry 6RSA):**\r\n![Water Bridge in PDB Entry 6RSA](https://static.abhishek-tiwari.com/hbat/6rsa_A_ARG_10_to_A_ASP_38_pymol.png)\r\n\r\n![Pi Interaction in PDB Entry 6RSA](https://static.abhishek-tiwari.com/hbat/6rsa_A_MET_29_to_A_PHE_46_pi.png)\r\n\r\n**Cooperativity chain detection and visualization (PDB Entry 6RSA):**\r\n\r\n![Cooperativity chain detection and visualization](https://static.abhishek-tiwari.com/hbat/6rsa_chain_H_bond_chain_10.png)\r\n\r\n## Background\r\nHBAT 2 is a modern Python re-implementation of the original Perl-based tool developed by [Abhishek Tiwari](https://www.abhishek-tiwari.com) and Sunil Kumar Panigrahi. HBAT v1 can still be downloaded from [SourceForge](https://sourceforge.net/projects/hbat/files/HBAT/) however Perl version is not maintained anymore. \r\n\r\n\r\n## Highlights of HBAT 2\r\n\r\n- Detect and analyze potential hydrogen bonds, halogen bonds, π interactions, π-π stacking, carbonyl interactions, n-π interactions, water bridges, and ligand interactions\r\n- Automated PDB fixing with OpenBabel and PDBFixer integration\r\n- Support graphical (tkinter), command-line, and programming API interfaces\r\n- Use graphical interfaces for interactive analysis, CLI/API for batch processing and automation\r\n- Ligand interaction analysis with residue-specific visualization and filtering\r\n- Water bridge detection and analysis with bridge path visualization\r\n- Hydrogen bond network (potential cooperativity/anticooperativity chains and water-mediated hydrogen bond networks) visualization using NetworkX/matplotlib and GraphViz\r\n- Export hydrogen bond network visualizations to PNG, SVG, PDF formats\r\n- 3D visualization of interactions using 3Dmol.js in Jupyter notebooks and HBAT web interface\r\n- Export and visualize interactions in PyMOL from HBAT web interface\r\n- Built-in presets for different structure types (high-resolution, NMR, membrane proteins, etc.)\r\n- Customizable distance cutoffs, angle thresholds, and analysis modes.\r\n- Multiple Output Formats: Text, CSV, and JSON export options\r\n- Optimized algorithms for efficient analysis of large structures\r\n- Cross-Platform: Works on Windows, macOS, and Linux.\r\n\r\nPlease review [HBAT documentation](https://hbat.abhishek-tiwari.com/) for more details.\r\n\r\n## Installation\r\n\r\n### Option 1: Install from PyPI (Recommended)\r\n\r\n```bash\r\npip install hbat\r\n```\r\n\r\nRun HBAT Command-Line Interface (CLI) using `hbat` or launch HBAT GUI using `hbat-gui`.\r\n\r\n### Option 2: Install from Source\r\n\r\n```bash\r\ngit clone https://github.com/abhishektiwari/hbat.git\r\ncd hbat\r\npip install -e .\r\n```\r\n\r\nAlternatively,  \r\n\r\n```bash\r\npip install git+https://github.com/abhishektiwari/hbat.git\r\n```\r\n\r\nRun HBAT Command-Line Interface (CLI) using `hbat` or launch HBAT GUI using `hbat-gui`.\r\n\r\n### Option 3: Install from Conda\r\n\r\n```\r\nconda install -c hbat hbat\r\n```\r\n\r\n### Requirements\r\n\r\n#### System Requirements\r\n- Python: 3.9 or higher\r\n- tkinter: tkinter is included with Python standard library on most systems. However, on Mac install Python and tkinter using `brew`. \r\n\r\n```\r\nbrew install python python3-tk\r\n```\r\n\r\n- GraphViz (Optional): Required for advanced cooperativity chain visualization with high-quality graph rendering. HBAT will automatically fall back to NetworkX/matplotlib visualization if GraphViz is not available.\r\n\r\nInstall GraphViz:\r\n\r\nOn Ubuntu/Debian:\r\n```bash\r\nsudo apt-get update\r\nsudo apt-get install graphviz\r\n```\r\n\r\nOn macOS (using Homebrew):\r\n```bash\r\nbrew install graphviz\r\n```\r\n\r\nOn Windows:\r\n- Download and install from [GraphViz official website](https://graphviz.org/download/)\r\n- Or using Chocolatey: `choco install graphviz`\r\n- Or using conda: `conda install -c conda-forge graphviz`\r\n\r\n\u003e Note: After installing GraphViz, restart your terminal/command prompt before running HBAT to ensure the GraphViz executables are available in your PATH.\r\n\r\n## Usage\r\n\r\n### Graphical Interface\r\n\r\nLaunch the GUI application:\r\n\r\n```bash\r\nhbat-gui\r\n```\r\n\r\nThe GUI provides,\r\n- File browser for loading PDB files\r\n- Parameter configuration panels\r\n- Tabbed results display\r\n- Export and visualization options\r\n\r\n### Command-Line Interface\r\n\r\nBasic usage:\r\n\r\n```bash\r\nhbat input.pdb\r\nhbat input.cif\r\n```\r\n\r\n#### Output Format Options\r\n\r\nHBAT supports multiple output formats:\r\n\r\n```bash\r\n# No output flag - displays results to console\r\nhbat input.pdb\r\n                    # Display results to console\r\n\r\n# Single file outputs (format auto-detected from extension)\r\nhbat input.pdb -o results.txt     # Text format (human-readable summary + details)\r\nhbat input.pdb -o results.json    # JSON format (single file with all interactions)\r\n\r\n# Multiple file outputs (separate files per interaction type)\r\nhbat input.pdb --csv results      # Creates results_h_bonds.csv, results_x_bonds.csv, etc.\r\nhbat input.pdb --json results     # Creates results_h_bonds.json, results_x_bonds.json, etc.\r\n```\r\n\r\nWith custom parameters:\r\n\r\n```bash\r\nhbat input.pdb -o results.txt --hb-distance 3.0 --mode inter\n```\n\nInteraction inclusion modes:\n\n| Mode | Inter-residue | Intra-residue |\n|---|---:|---:|\n| `inter` | Yes | No |\n| `all` | Yes | Yes |\n\n\u003e **Breaking change:** The previous `local` and `complete` mode values are no\n\u003e longer valid. Replace `local` with `inter` and `complete` with `all`.\n\r\n#### List Available Presets\r\n\r\n```bash\r\nhbat --list-presets\r\n```\r\n\r\n#### Use a specific preset\r\n\r\n```bash\r\nhbat protein.pdb --preset high_resolution\r\nhbat membrane_protein.pdb --preset membrane_proteins\r\n```\r\n\r\n#### Use preset with custom overrides\r\n\r\n```bash\r\nhbat protein.pdb --preset drug_design_strict --hb-distance 3.0 --verbose\r\n```\r\n\r\n#### CLI Options\r\n\r\n```\r\npositional arguments:\r\n  input                 Input PDB file\r\n\r\noptional arguments:\r\n  -h, --help            show this help message and exit\r\n  -o OUTPUT, --output OUTPUT\r\n                        Output file (format auto-detected from extension: .txt, .json)\r\n  --json JSON           Export to multiple JSON files (base name for files)\r\n  --csv CSV             Export to multiple CSV files (base name for files)\r\n\r\nPreset Options:\r\n  --preset PRESET       Load parameters from preset file (.hbat or .json)\r\n  --list-presets        List available example presets and exit\r\n\r\nAnalysis Parameters:\r\n  Hydrogen Bond Parameters:\r\n  --hb-distance HB_DISTANCE\r\n                        Hydrogen bond H...A distance cutoff in Å (default: 2.5)\r\n  --hb-angle HB_ANGLE   Hydrogen bond D-H...A angle cutoff in degrees (default: 120)\r\n  --da-distance DA_DISTANCE\r\n                        Donor-acceptor distance cutoff in Å (default: 3.5)\r\n\r\n  Halogen Bond Parameters:\r\n  --xb-distance XB_DISTANCE\r\n                        Halogen bond X...A distance cutoff in Å (default: 3.9)\r\n  --xb-angle XB_ANGLE   Halogen bond C-X...A angle cutoff in degrees (default: 150)\r\n\r\n  π Interaction Parameters:\r\n  --pi-distance PI_DISTANCE\r\n                        π interaction H...π distance cutoff in Å (default: 3.5)\r\n  --pi-angle PI_ANGLE   π interaction D-H...π angle cutoff in degrees (default: 110)\r\n\r\n  π-π Stacking Parameters:\r\n  --pi-pi-distance PI_PI_DISTANCE\r\n                        π-π centroid-to-centroid distance cutoff in Å (default: 3.8)\r\n  --pi-pi-parallel-angle PI_PI_PARALLEL_ANGLE\r\n                        Maximum angle for parallel π-π stacking in degrees (default: 30.0)\r\n  --pi-pi-tshaped-angle-min PI_PI_TSHAPED_ANGLE_MIN\r\n                        Minimum angle for T-shaped π-π stacking in degrees (default: 60.0)\r\n  --pi-pi-tshaped-angle-max PI_PI_TSHAPED_ANGLE_MAX\r\n                        Maximum angle for T-shaped π-π stacking in degrees (default: 90.0)\r\n  --pi-pi-offset PI_PI_OFFSET\r\n                        Maximum lateral offset for parallel π-π stacking in Å (default: 2.0)\r\n\r\n  Carbonyl Interaction Parameters (n→π*):\r\n  --carbonyl-distance CARBONYL_DISTANCE\r\n                        Carbonyl O···C distance cutoff in Å (default: 3.2)\r\n  --carbonyl-angle-min CARBONYL_ANGLE_MIN\r\n                        Minimum O···C=O angle for carbonyl interactions in degrees (default: 95.0)\r\n  --carbonyl-angle-max CARBONYL_ANGLE_MAX\r\n                        Maximum O···C=O angle for carbonyl interactions in degrees (default: 125.0)\r\n\r\n  n→π* Interaction Parameters:\r\n  --n-pi-distance N_PI_DISTANCE\r\n                        Lone pair to π center distance cutoff in Å (default: 3.6)\r\n  --n-pi-sulfur-distance N_PI_SULFUR_DISTANCE\r\n                        Sulfur-specific distance cutoff in Å (default: 4.0)\r\n  --n-pi-angle-min N_PI_ANGLE_MIN\r\n                        Minimum angle to π plane in degrees (default: 0.0)\r\n  --n-pi-angle-max N_PI_ANGLE_MAX\r\n                        Maximum angle to π plane in degrees (default: 45.0)\r\n\r\n  General Parameters:\r\n  --covalent-factor COVALENT_FACTOR\r\n                        Covalent bond detection factor (default: 0.85)\r\n  --mode {inter,all}\r\n                        Interaction inclusion mode: inter includes interactions\r\n                        between different residues only; all also includes\r\n                        intra-residue interactions\r\n\r\nOutput Control:\r\n  --verbose, -v         Verbose output with detailed progress\r\n  --quiet, -q           Quiet mode with minimal output\r\n  --summary-only        Output summary statistics only\r\n\r\nAnalysis Filters:\r\n  --no-hydrogen-bonds   Skip hydrogen bond analysis\r\n  --no-halogen-bonds    Skip halogen bond analysis\r\n  --no-pi-interactions  Skip π interaction analysis\r\n  --no-pi-pi-stacking   Skip π-π stacking analysis\r\n  --no-carbonyl-interactions\r\n                        Skip carbonyl n→π* interaction analysis\r\n  --no-n-pi-interactions\r\n                        Skip n→π* interaction analysis\r\n```\r\n\r\n## Example Notebooks\r\n\r\nInteractive Jupyter notebooks demonstrating HBAT usage with 3D visualizations using Py3DMol.\r\n\r\n| Notebook | Description | Colab |\r\n|----------|-------------|-------|\r\n| [01_analyze_6rsa_with_visualization.ipynb](notebooks/01_analyze_6rsa_with_visualization.ipynb) | Hydrogen bond analysis of 6RSA (Ribonuclease A) with py3Dmol visualization | [![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/github/abhishektiwari/hbat/blob/main/notebooks/01_analyze_6rsa_with_visualization.ipynb) |\r\n| [02_halogen_bonds_4x21.ipynb](notebooks/02_halogen_bonds_4x21.ipynb) | Halogen bond detection and visualization in 4X21 structure | [![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/github/abhishektiwari/hbat/blob/main/notebooks/02_halogen_bonds_4x21.ipynb) |\r\n| [03_pdbfixer_vs_openbabel_comparison.ipynb](notebooks/03_pdbfixer_vs_openbabel_comparison.ipynb) | Comparing PDBFixer vs OpenBabel for hydrogen addition | [![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/github/abhishektiwari/hbat/blob/main/notebooks/03_pdbfixer_vs_openbabel_comparison.ipynb) |\r\n\r\n\r\nSee the [notebooks directory](notebooks/) for more details.\r\n\r\n## License\r\n\r\nThis project is licensed under the MIT License - see the [LICENSE](LICENSE) file for details.\r\n\r\n## Cite HBAT and HBAT 2\r\n\r\nIf you use HBAT 2  in your research, please cite:\r\n\r\n[![arXiv](https://img.shields.io/badge/arXiv-2602.17712-b31b1b.svg)](https://doi.org/10.48550/arXiv.2602.17712)\r\n```\r\n@article{tiwari_2026_hbat_arxiv,\r\n  author       = {Tiwari, Abhishek},\r\n  title        = {HBAT 2: A Python Package to analyse Hydrogen Bonds and Other Non-covalent Interactions in Macromolecular Structures},\r\n  year         = 2026,\r\n  publisher    = {arXiv},\r\n  doi          = {10.48550/arXiv.2602.17712},\r\n  url          = {https://arxiv.org/abs/2602.17712}, \r\n}\r\n```\r\n\r\nor \r\n\r\n[![Chemrxiv](https://img.shields.io/badge/chemrxiv-15000141--v1-green)](https://doi.org/10.26434/chemrxiv.15000141/v1)\r\n```\r\n@article{tiwari_2026_hbat_chemrxiv,\r\n  author = {Abhishek Tiwari },\r\n  title = {HBAT 2: A Python Package to Analyse Hydrogen Bonds and Other Non-covalent Interactions in Macromolecular Structures},\r\n  publisher = {ChemRxiv},\r\n  year = {2026},\r\n  doi = {10.26434/chemrxiv.15000141/v1},\r\n  URL = {https://chemrxiv.org/doi/abs/10.26434/chemrxiv.15000141/v1},\r\n  eprint = {https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15000141/v1},\r\n}\r\n```\r\n\r\nIf you use HBAT 1.0 or 1.1 in your research, please cite:\r\n\r\n[![DOI HBAT](https://img.shields.io/badge/10.3233%2FISI-2007-00337?logo=doi\u0026label=10.3233%2FISI-2007-00337\u0026link=https%3A%2F%2Fdoi.org%2F10.3233%2FISI-2007-00337)](https://doi.org/10.3233/ISI-2007-00337)\r\n\r\n```\r\n@article{tiwari2007hbat,\r\nauthor = {Tiwari, Abhishek and Panigrahi, Sunil Kumar},\r\ndoi = {10.3233/ISI-2007-00337},\r\njournal = {In Silico Biology},\r\nmonth = dec,\r\nnumber = {6},\r\ntitle = {{HBAT: A Complete Package for Analysing Strong and Weak Hydrogen Bonds in Macromolecular Crystal Structures}},\r\nvolume = {7},\r\nyear = {2007}\r\n}\r\n```\r\n\r\n## Contributing \r\n\r\nSee our [contributing guide](CONTRIBUTING.md) and [development guide](https://hbat.abhishek-tiwari.com/development). At a high-level,\r\n\r\n1. Fork the repository\r\n2. Create a feature branch\r\n3. Make your changes\r\n4. Add tests if applicable\r\n5. Submit a pull request\r\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fabhishektiwari%2Fhbat","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fabhishektiwari%2Fhbat","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fabhishektiwari%2Fhbat/lists"}