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parKVFinder v1.1.3
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@jvsguerra jvsguerra released this 12 May 18:44
· 55 commits to master since this release
v1.1.3
b0d8093

The parallel KVFinder (parKVFinder) software identifies and describes cavities in a target biomolecular structure using a dual probe system.

The description includes spatial and constitutional characterization. The spatial description includes shape, volume, and area. The constitutional description includes amino acids that form the identified cavities.

Main features:

  • Multi-threaded parallelization;
  • New approach to area estimation;
  • New space segmentation strategies;
  • New approach to control cavity ceiling and segmentation;
  • PyMOL plugins with a graphical user interface:
    • PyMOL2 parKVFinder plugin (PyMOL v2.x-compatible; Qt interface);
    • PyMOL parKVFinder plugin (PyMOL v1.8-compatible; tk interface);
  • Integrated command-line interface (CLI).

Changes (v1.1.3):

  • Update the installation of Python packages in the Makefile

Changes (v1.1.2):

  • Minor bug fixes in plugin
  • Plugin accepts .toml results from other LBC's software

Changes (v1.1.1):

  • Bug fix in a plugin error message

Changes (v1.1):

  • Added a new PyMOL v2.x plugin with Qt interface: PyMOL2 parKVFinder Tools
  • Updated documentation/wiki

Changes (v1.0.1):

  • Bug fix in the area estimation
  • GCC10 compiler compatibility
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