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Is it possible to get the actual pocket definition from dpocket? #143

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janjoswig opened this issue Apr 8, 2024 · 0 comments
Open

Is it possible to get the actual pocket definition from dpocket? #143

janjoswig opened this issue Apr 8, 2024 · 0 comments
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@janjoswig
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janjoswig commented Apr 8, 2024

Hi, thanks for making these nice tools!

I was wondering if there is a simple way to get the definition of the found (fpocket and/or explicit) pocket(s) out of dpocket? Either in terms of the location of alpha spheres or as a list of the partaking protein residues? If I run dpocket -f input.txt, I can get useful pocket metrics from the output files but I don't get any information on where the respective pockets really are.

If this is not easily possible right now, would that be something to be considered as a new feature? I figure the information I want is already present but just not exposed as output because the dpocket output already contains an overview of how many residues of a certain amino acid type are forming the pocket.

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