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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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Hexadecimal `_atom_site.id` are written instead of decimal numbers #142

Closed PeyratG closed 3 months ago

PeyratG commented 3 months ago

Describe the bug For the file 1vvj.cif, hexadecimal _atom_site.id are written instead of decimal numbers.

To Reproduce Steps to reproduce the behavior: Call fpocket with fpocket -f 1vvj.cif -r '37:1MG:XY' -d -w cif -l 1

Expected behavior Having atom site IDs in decimal numbers.

Screenshots image

Desktop (please complete the following information):

Additional context I run fpocket from its docker images with the command export UID && docker run -v $(pwd)/data/:/data/ -u $UID:$UID fpocket/fpocket fpocket -f /data/my_structures/1vvj.cif -r '37:1MG:XY' -d -w cif -l 1 File to reproduce : 1vvj.cif.zip

pschmidtke commented 3 months ago

dropping changes to hexadecimal numbers for mmcif writing ONLY same for residue numbers