/tools/protein-ligand-benchmark
protein-ligand-benchmark
openforcefield/protein-ligand-benchmark
215 stars18 forksPythonAdded February 5, 2026
summary
The 'protein-ligand-benchmark' repository offers a comprehensive dataset designed for testing parameters and methods of free energy calculations in protein-ligand interactions. It includes detailed metadata for various protein targets and ligands, facilitating research in molecular property prediction and computational chemistry.
description
Protein-Ligand Benchmark Dataset for Free Energy Calculations
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