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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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Issue processing mmcif+ structure #127

Closed pschmidtke closed 8 months ago

pschmidtke commented 8 months ago

This one doesn't seem to work properly 123abc.cif.zip

pschmidtke commented 8 months ago

POCKET HUNTING BEGINS pdbxplugin) Could not get atom number pdbxplugin) error opening file. ! Structure reading failed or file is empty!

PeyratG commented 8 months ago

123abc_eof.cif.zip

I attach here the mmcif+ version with # and EOF

pschmidtke commented 8 months ago

working ootb now, but issues on writing out cif format results when run with -d flag

pschmidtke commented 8 months ago

env atom file writing as mmcif not implemented - hopefully not too complicated to implement

pschmidtke commented 8 months ago

fixed in latest master