quantaosun / Dock-MD-FEP

Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertubation with OpenMM.

Date Created 2022-09-17 (2 years ago)

Commits 159 (last one 2 months ago)

Stargazers 46 (0 this week)

Watchers 2 (0 this week)

Forks 9

License mit

Ranking

RepositoryStats indexes 579,555 repositories, of these quantaosun/Dock-MD-FEP is ranked #479,804 (17th percentile) for total stargazers, and #476,089 for total watchers. Github reports the primary language for this repository as Jupyter Notebook, for repositories using this language it is ranked #12,728/16,901.

quantaosun/Dock-MD-FEP is also tagged with popular topics, for these it's ranked: simulation (#866/996), gpu (#805/895)

Other Information

quantaosun/Dock-MD-FEP has Github issues enabled, there are 5 open issues and 3 closed issues.

All Topics

gpu simulation medicinal-chemistry free-energy-perturbation

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Recent Commit History

159 commits on the default branch (main) since jan '22

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The primary language is Jupyter Notebook but there's also others...

updated: 2024-10-18 @ 06:54pm, id: 537701994 / R_kgDOIAyuag