PrototypeCommon
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 an…
- Owner
- jvalegre (personal account)
- Stars
- Stars: 135
- Forks
- Forks: 32
- Language
- Python
- License
- MIT
- Created
- 2020
- Topics
- cheminformaticspythonquantum-chemistryworkflowsautomationreproducibilityjupyter-notebooks
- Tier
- Prototype (100 to 249 ★) What this tier means
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