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You can create a StructureView from a structure and a selection, this has a bounding box (a Box3 instance). Box3 has a contains method that will test whether a 3D point is within it.
If you don't want an axes-aligned box it's more involved...
The other approach might be to find all atoms in the first protein within some distance of the second protein (and vice-versa). The SpatialHash (structure.spatialHash) allows you to do this efficiently and build selections for those two sets (which you can then colour differently).
Excellent approach. I'm truly amazed at how powerful the library is.
Thank you very much @fredludlow
Can these objects be instantiated from the python nglview API?
(not to view them for now ... just to work with the structure/tjframes as a python objects instead of JS)
Hello everyone.
Is there a way to use the NGL selection language to:
The idea is to fill the volume of a protein-protein interface with a different color, and to extract everything contained in such space.
Best
Pedro
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