Projects in Awesome Lists by LigandPro
A curated list of projects in awesome lists by LigandPro .
https://github.com/LigandPro/Matcha
Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.
alphafold3 computational-chemistry docking drug-design drug-discovery flowmatching geometric-deep-learning gnina ml molecular-docking posebusters protein-ligand pytorch rdkit
Last synced: 06 Jul 2026
https://github.com/LigandPro/hedgehog
Stage-based evaluation pipeline for generative molecular design: filters, retrosynthesis checks, docking, pose validation, reports, CLI/TUI.
boltz2 cheminformatics cli docking drug-design drug-discovery generative-ai generative-chemistry gnina molecular-generation python rdkit retrosynthesis smina tui
Last synced: 24 Jul 2026
https://github.com/LigandPro/Bento
UV-first benchmark for protein-ligand docking with reproducible annotation, pocket similarity, and HPC workflows.
benchmark bioinformatics cheminformatics computational-chemistry drug-discovery hpc molecular-docking protein-ligand-docking python slurm structure-based-drug-design uv
Last synced: 06 Jul 2026