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GitHub / choderalab / yank

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

JSON API: https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/choderalab%2Fyank

Stars: 171
Forks: 69
Open Issues: 243

License: mit
Language: Python
Repo Size: 45.3 MB
Dependencies: 8

Created: over 10 years ago
Updated: about 2 months ago
Last pushed: 11 months ago
Last synced: about 2 months ago

Commit Stats

Commits: 2496
Authors: 29
Mean commits per author: 86.07
Development Distribution Score: 0.625
More commit stats: https://commits.ecosyste.ms/hosts/GitHub/repositories/choderalab/yank

Topics: alchemical, alchemical-free-energy-calculations, drug-discovery, free-energy, free-energy-perturbation, molecular-dynamics, molecular-dynamics-simulation, mskcc, openmm, python

Files
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    Readme
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    Dependencies
    docs/requirements.txt pypi
    .github/workflows/CI.yaml actions
    Dockerfile docker
    setup.py pypi