jvalegre / aqme

Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generation, 2) QM input file creation, 3) post-processing of QM output files, 4) generation of xTB, DFT and RDKit descriptors. https://aqme.readthedocs.io

Date Created 2020-01-07 (4 years ago)

Commits 1,006 (last one 29 days ago)

Stargazers 99 (0 this week)

Watchers 5 (0 this week)

Forks 23

License mit

Ranking

RepositoryStats indexes 589,134 repositories, of these jvalegre/aqme is ranked #294,012 (50th percentile) for total stargazers, and #333,644 for total watchers. Github reports the primary language for this repository as Python, for repositories using this language it is ranked #54,539/117,584.

jvalegre/aqme is also tagged with popular topics, for these it's ranked: python (#12,878/22145), automation (#1,074/1949), workflows (#106/168)

Other Information

jvalegre/aqme has 3 open pull requests on Github, 143 pull requests have been merged over the lifetime of the repository.

Github issues are enabled, there are 12 open issues and 21 closed issues.

There have been 20 releases, the latest one was published on 2024-10-31 (about a month ago) with the name v1.7.0.

All Topics

python workflows automation cheminformatics reproducibility jupyter-notebooks quantum-chemistry

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1,005 commits on the default branch (master) since jan '22

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The primary language is Python but there's also others...

updated: 2024-11-15 @ 10:21pm, id: 232402350 / R_kgDODdotrg