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v0.5-alpha initial release

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@ijrouse ijrouse released this 07 Nov 13:39
v0.5-alpha
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Learn about vigilant mode.

Initial release of code associated with Zenodo repository: 10.5281/zenodo.7253566 and the manuscript "Machine-learning based prediction of small molecule –surface interaction potentials", Rouse & Lobaskin, 2022. This version requires the download of the trained models from the Zenodo repository due to file size limitations but is otherwise functional.

Full Changelog: https://github.com/ijrouse/PMFPredictor-Toolkit/commits/v0.5-alpha

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