GitHub / 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

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Commit Stats

Commits: 583
Authors: 5
Mean commits per author: 116.6
Development Distribution Score: 0.593
More commit stats: https://commits.ecosyste.ms/hosts/GitHub/repositories/jvalegre/aqme

Topics: automation, cheminformatics, jupyter-notebooks, python, quantum-chemistry, reproducibility, workflows

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