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Discngine / fpocket

fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing to develop new scoring functions and extract pocket descriptors on a large scale level. fpocket is distributed as free open source software. If you are interested in integrating fpocket in an industrial setting and require official support, please contact Discngine (www.discngine.com).
MIT License
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dpocket tying dpout_fpocketnp.txt pocket predictions to pocket locations in 3D space #90

Closed czabriskie closed 1 year ago

czabriskie commented 1 year ago

I cannot figure out how to tie the pocket predictions specified in the dpout_fpocketnp.txt (np) file to their locations in 3D space. I thought I could tie the lines in the np file to the pqr files that are generated for each pocket. However, when I look at the remarks that are posted in the pqr file, I cannot find any files that match up perfectly with the pockets in the np file.

How can I get a description for where each prediction in the np file lies in 3D space?

czabriskie commented 1 year ago

Found that the bear entry is going into a different file. If you take that into account, everything lines up okay.