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Public package repository for the Datagrok.ai platform
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#2568: Autodock plugin - input UI #2568

Closed GennadiyZakharov closed 7 months ago

GennadiyZakharov commented 10 months ago

Background

This ticket covers the development of the input UI for the Autodock plugin. See the full description in the parent ticket: https://github.com/datagrok-ai/public/issues/2492

Scope of work

In the discussed scenario, the preparation of the macromolecule (molecule file, config) is performed by a separate specialist using desktop tools. The UI covers only the selection of the pre-configured macromolecule and the small molecules to dock.

We need to implement the input UI allowing the user to specify the following:

Possible UI:

Autodock-plugin_UI_choices

#name: Autodock
#description: Autodock plugin UI
#language: python
#tags: template, demo
#input: string macromolecule {choices: ['1pbq - all molecule', '1pbq - ligand-binding pocket']} [To add new macromolecule, create the autogrid config and macromolecule pdbqt and place it to Datagrok data folder ]
#input: dataframe data [Dataframe containing small molecules to dock]
#input: column molecules {semType: Molecule} [Small molecules to dock]
#output: dataframe poses [Docked ligands]

How to create GPF and pdbqt for macromolecule

dnillovna commented 7 months ago

This issue has been mirrored in Jira: https://reddata.atlassian.net/browse/GROK-14893

GennadiyZakharov commented 7 months ago

Tested - works as expected.