A set of well-known supramolecular cages were selected from the literature to evaluate and validate cavity detection methods in the supramolecular cage context.
Cavity detection methods explored in this benchmarking are:
- parKVFinder (v1.2.0);
- pyKVFinder (v0.5.1);
- Fpocket (v3.1.4.2);
- pywindow (v0.0.4);
- POVME 3.0 (v3.0.35);
- GHECOM (v21/07/2020);
- CAVER (v3.0.2);
- MoloVol (v1.0.0).
Full Changelog: https://github.com/LBC-LNBio/SMC-Benchmarking/commits/v1.0.0