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Open Source Science

Updated 6 months ago

gnina-torch • Rank 5.2 • Science 77%

🔥 PyTorch implementation of GNINA scoring function for molecular docking

Updated 6 months ago

prolif • Rank 17.0 • Science 44%

Interaction Fingerprints for protein-ligand complexes and more

Updated 6 months ago

moldrug • Rank 9.8 • Science 44%

moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ​

Updated 6 months ago

amdock • Rank 10.3 • Science 13%

(Linux and macOS) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina

Updated 4 months ago

https://github.com/dptech-corp/uni-dock • Science 36%

Uni-Dock: a GPU-accelerated molecular docking program

Updated 5 months ago

https://github.com/bshoshany/ultradocker • Science 13%

A simple AutoHotkey script for easy docking of windows, aimed primarily at ultrawide monitors.

Updated 6 months ago

haddock3 • Science 67%

Official repo of the modular BioExcel version of HADDOCK

Updated 6 months ago

labodock_binder • Science 67%

Open-sourced docking for small molecule to protein target. It prioritizes enhanced user-friendliness and accessibility.