/tools/aqme
aqme
jvalegre/aqme
119 stars28 forksPythonAdded February 4, 2026
summary
AQME (Automated Quantum Mechanical Environments) offers workflows for generating molecular conformers and creating quantum mechanical input files. It also facilitates the post-processing of quantum mechanical output and the generation of molecular descriptors, making it a valuable tool for computational chemistry.
description
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
topics
cheminformaticspythonquantum-chemistryworkflowsautomationreproducibilityjupyter-notebooks
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