Ecosyste.ms: Awesome
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Projects in Awesome Lists by jvalegre
A curated list of projects in awesome lists by jvalegre .
https://github.com/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
automation cheminformatics jupyter-notebooks python quantum-chemistry reproducibility workflows
Last synced: 03 Aug 2024
