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pyKVFinder v0.1.1

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@jvsguerra jvsguerra released this 03 Dec 20:51
· 524 commits to master since this release
v0.1.1
229dd73

Python-C parallel KVFinder

Python-C parallel KVFinder (pyKVFinder) detects and characterizes cavities (shape, volume, area, depth [optional] and interface residues) in biomolecular structures. The characterization includes shape, volume, area and interface residues.

New feature

  • Depth calculation (CLI and package):
    • Depth of cavity points exported as B-factor in cavity PDB file;
    • Maximum depth per cavity in TOML results file;
    • Average depth per cavity in TOML results file.
  • Add benchmarking script

Bug fixes

  • Installation error: duplicate vol definition in grid.h
  • Conditions in define_surface_points function
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