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prolif • Rank 17.0 • Science 44%

Interaction Fingerprints for protein-ligand complexes and more

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ai2-kit • Science 44%

A toolkit featured artificial intelligence × ab initio for computational chemistry research.

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zarrtraj • Science 62%

zarrtraj MDAKit for @MDAnalysis

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basicrta • Science 75%

Bayesian nonparametric inference of ligand binding kinetics from molecular dynamics simulations.