Examines ligand interactions with predicted protein structures
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Apr 23, 2022 - Jupyter Notebook
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open-babel
Here are 6 public repositories matching this topic...
Interactive Streamlit platform for ADMET analysis, molecular docking, protein-ligand contact analysis, and 3D molecular visualization.
python bioinformatics cheminformatics computational-chemistry rdkit molecular-docking autodock-vina admet computer-aided-drug-design streamlit open-babel
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Sep 18, 2026 - Python
Automated molecular docking pipeline using AutoDock Vina and Open Babel. Processes multiple ligands against a protein receptor with batch processing, pose generation, and complex creation. Perfect for high-throughput virtual screening and drug discovery research.
bioinformatics cheminformatics structural-biology protein-ligand-docking computational-biology drug-design batch-processing virtual-screening molecular-modeling autodock-vina bash-automation open-babel high-throughput-docking
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Jan 7, 2026 - Shell
Automated Windows pipeline that protonates ligand PDB files at pH 7.4 and converts them in bulk to AutoDock-ready PDBQT format using Open Babel 3 + MGLTools
pipeline cheminformatics windows-batch molecular-docking autodock-vina pdbqt open-babel ligand-preparation mgltools
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Sep 3, 2025 - Batchfile
A private browser-based chemistry file converter powered by Open Babel WebAssembly with batch conversion, molecular preview, and PWA support.
progressive-web-app cheminformatics webassembly open-babel chemistry-file-converter pdb-converter pdbqt-converter sdf-converter mol2-converter smiles-converter
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Jul 29, 2026 - JavaScript
Computational chemistry utilities for molecular-file processing, partial-charge analysis, and molecular-dynamics trajectory analysis.
python utilities cheminformatics computational-chemistry command-line-tools mol2 partial-charges open-babel
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Sep 6, 2026 - Python
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