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
MIT License
Full documentation with installation instructions, technical details and examples can be found in Read the Docs.
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In a nutshell, AQME and its dependencies are installed/updated as follows:
conda install -c conda-forge aqme
pip install aqme --upgrade
List of main developers and contact emails:
For suggestions and improvements of the code (greatly appreciated!), please reach out through the issues and pull requests options of Github.
AQME is freely available under an MIT License
If you use any of the AQME modules, please include this citation: Alegre-Requena, J. V.; Sowndarya, S.; Pérez-Soto, R.; Alturaifi, T.; Paton, R. AQME: Automated Quantum Mechanical Environments for Researchers and Educators. Wiley Interdiscip. Rev. Comput. Mol. Sci. 2023, 13, e1663. (DOI: 10.1002/wcms.1663).
Additionally, please include the corresponding references for the following programs: