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DrugBud-Suite / DockM8

All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
https://drugbud-suite.github.io/dockm8-web/
GNU General Public License v3.0
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Questions regarding binding box #59

Closed abiotik closed 3 months ago

abiotik commented 3 months ago

I was wondering weather there is a way to manually define binding box size or select hotspots for virtual screening

Tonylac77 commented 3 months ago

This can be set in the GUI in custom pocket mode : image

Or using the command line using the following argument (the values between the commas refer to the x y z center coordinates and x y z size respectively): --pocket center:12.3,45.6,78.9*size:20,20,20.

All of this information is available in the provided documentation.