Open GennadiyZakharov opened 9 months ago
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
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:
autodock4-run.txt autogrid4-run.txt autodock4-set-conda-env.txt
This issue has been mirrored in Jira: https://reddata.atlassian.net/browse/GROK-14887
This issue has been mirrored in Jira: https://reddata.atlassian.net/browse/GROK-16146
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