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).
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Output cif with protein and pocket doesn't containg the types of alpha spheres #120
Describe the bug
When running an explicit pocket detection, the output cif which contains the protein & the alpha spheres only contains APOL alpha spheres -> typing done for pqr is not done for cifs.
To Reproduce
Steps to reproduce the behavior:
Run fpocket on 1uyd.cif with -r 1224:PU8:A
check out the 1uyd_out/1uyd_out.cif
Expected behavior
Residue typing & elements should be like in the pqr file
Describe the bug When running an explicit pocket detection, the output cif which contains the protein & the alpha spheres only contains APOL alpha spheres -> typing done for pqr is not done for cifs. To Reproduce Steps to reproduce the behavior:
Expected behavior Residue typing & elements should be like in the pqr file