GR

grimme-lab/enso

energetic sorting of conformer rotamer ensembles

computational-chemistry nmr-spectroscopy quantum-chemistry

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Python99.6%Shell0.4%

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Latest Release

v.2.0.2July 30, 2020 + 4 more releases

GNU Lesser General Public License v3.0

Created October 24, 2019

Updated September 12, 2022

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