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2 repositories by Attention Score · Aug 5, 2026 – Nov 2, 2026 (UTC)

Language: Python
Topic: docking
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1.gcorso / DiffDock

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

diffusion-models
docking
binding
computational-biology
equivariance
machine-learning
+2 more

Python MIT1.6K total366 forks

+41 stars

from 1,553 · score 3.74

2.LigandPro / Matcha

Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.

alphafold3
docking
drug-design
drug-discovery
flowmatching
gnina
+8 more

Python Other license37 total4 forks

+5 stars

from 32 · score 1.79

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