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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Insertion codes are missing from .cif pocket files generated by fpocket #129

Closed PeyratG closed 7 months ago

PeyratG commented 8 months ago

Insertion codes are missing from .cif pocket files generated by fpocket.

To Reproduce Steps to reproduce the behavior:

  1. Run fpocket -f 1h8d.cif -d -w cif -l 1
  2. See screenshots for the error insertion codes are missing

Expected behavior Having insertion codes in pocket files according to the original structure file.

Screenshots

Original file sample (PDB 1h8d): image

Pocket file for the same residue ID: image

run with fpocket image 4.1.1

PeyratG commented 8 months ago

Insertion codes could be ideally added along with the original label_seq_id in the information of the generated cif pocket file. auth_seq_id can be added as auth_seq_id field.

pschmidtke commented 7 months ago

fixed in 4.1.3