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RegioSQM 2.0.1 for Python 3.8
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@nbehrnd nbehrnd released this 14 Oct 18:01
· 25 commits to dev3 since this release
2.0.1
0eb771d

Tested and cross-checked version of RegioSQM for a local deployment with current Python 3.8.6, OpenBabel 3.0.1, RDKit 2019.03; and MOPAC2016 (20.173L, Jun 2020). Compared to the seminal publication, the predicted patterns differ only for about 9%; overall, there is no systematic improvement / worsening of the predictions observed.

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