AQME

Automated, reproducible quantum mechanical workflows for computational chemistry.

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AQME is a free, open-source set of automated, reproducible quantum mechanical workflows for Jupyter Notebooks and the command line, covering RDKit- and CREST-based conformer generation, QM input file creation, output post-processing, and xTB, DFT, and RDKit descriptor generation. It's aimed at computational chemists who want these workflow steps chained together transparently and reproducibly instead of managed separately by hand.

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