aqme
Workflows
Automated workflows for quantum mechanical environments using Python.
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
99 stars
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23 forks
Language: Python
last commit: 11 days ago
Linked from 1 awesome list
automationcheminformaticsjupyter-notebookspythonquantum-chemistryreproducibilityworkflows
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