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 113 #116

Closed pschmidtke closed 10 months ago

pschmidtke commented 10 months ago

Fixes for issue #113 and #89

113: flexibility handling changes - this has important changes in binding site clustering & voronoi vertice selection. Reference test cases updated.

89: if no energy calculations are done switch to old mode to distinguish POL and APOL vertices in the code