/tools/AutoChem
AutoChem
Daniele-Dondi/AutoChem
12 stars1 forksPythonAdded February 5, 2026
summary
AutoChem is a virtual chemical reactor that generates products from a pool of compounds and a set of reactions. It automates quantum chemistry calculations and prepares input files for various quantum chemistry software, facilitating the analysis of chemical reactions and their free energies.
description
Virtual Chemical Reactor and scripts for automated quantum chemistry calculations
topics
chemistrychemistry-development-kitdft-calculationsorca-quantum-chemistryquantum-chemistrycheminformatics
Ratings
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