parKVFinder v1.2.0

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

The description includes spatial, depth, constitutional and hydropathy characterization. The spatial description includes shape, volume, and area. The depth description defines depths for each cavity point, shown in the B-factor, and calculates the average and maximum depth per cavity. The constitutional description includes amino acids that form the identified cavities. The hydropathy description maps Eisenberg & Weiss hydrophobicity scale at surface points, shown in the Q-factor, and estimates average hydropathy per cavity.

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).

What's Changed

• Integrate depth and hydropathy characterization to parKVFinder by @jvsguerra in #3

New Contributors

• @jvsguerra made their first contribution in #3

Full Changelog: v1.1.4...v1.2.0