Ecosyste.ms: Packages

An open API service providing package, version and dependency metadata of many open source software ecosystems and registries.

conda-forge.org : autode

autodE is a Python package designed for the rapid generation of chemical reaction (free) energy profiles from SMILES or xyz geometries of reactants and products. It makes use of external electronic structure packages to perform geometry optimisations, single point energy and force evaluations.

Registry - Source - JSON
purl: pkg:conda/autode
Keywords: computational-chemistry, open-science
License: MIT
Latest release: over 1 year ago
First release: about 3 years ago
Dependent repositories: 1
Stars: 122 on GitHub
Forks: 31 on GitHub
See more repository details: repos.ecosyste.ms
Last synced: 9 days ago

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