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@AspirinCode AspirinCode released this 18 May 14:58
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v2.0
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Learn about vigilant mode.

Update the API for calculating molecular voxels from htmd(https://github.com/Acellera/htmd) to the latest moleculekit(https://github.com/Acellera/moleculekit).

Update

htmd1.13.9 > moleculekit 1.6.9

Requirements

Python==3.8
pytorch==1.9.0
keras==2.2.2
RDKit==2023.03.1.0
moleculekit==1.6.9

https://github.com/rdkit/rdkit

https://github.com/Acellera/moleculekit

Assets 10
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