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Public package repository for the Datagrok.ai platform
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#2492: Autodock plugin #2492

Open GennadiyZakharov opened 9 months ago

GennadiyZakharov commented 9 months ago

Background

The epic covers the development of the docking plugin for Datagrok using the Autodock4 engine. The discussion thread: https://datagrok.slack.com/archives/G01BZ4Y776E/p1698873693338189

Use cases

Technical realization

We use for the docking the combination of the original Autodock tool (https://autodock.scripps.edu/download-autodock4/) and the GPU-optimized version of Autodock: https://github.com/ccsb-scripps/AutoDock-GPU

To perform the docking, we need to do the following:

Improvements

GennadiyZakharov commented 9 months ago

Run scripts

autodock4-run.txt autogrid4-run.txt autodock4-set-conda-env.txt

dnillovna commented 6 months ago

This issue has been mirrored in Jira: https://reddata.atlassian.net/browse/GROK-14887

dnillovna commented 2 months ago

This issue has been mirrored in Jira: https://reddata.atlassian.net/browse/GROK-16146