Package: wnpp Severity: wishlist Owner: Andrius Merkys <andrius.mer...@gmail.com>
* Package name : voronota Version : 1.18.1877 Upstream Author : Kliment Olechnovič <klim...@ibt.lt> * URL : https://bitbucket.org/kliment/voronota * License : MIT Programming Lang: C++ Description : Voronoi diagram-based tool to find atom contacts The analysis of macromolecular structures often requires a comprehensive definition of atomic neighborhoods. Such a definition can be based on the Voronoi diagram of balls, where each ball represents an atom of some van der Waals radius. Voronota is a software tool for finding all the vertices of the Voronoi diagram of balls. Such vertices correspond to the centers of the empty tangent spheres defined by quadruples of balls. Voronota is especially suitable for processing three-dimensional structures of biological macromolecules such as proteins and RNA. Voronota is directed at generating Voronoi diagrams for atoms, however, it could be directly applied to other fields of interest as a generic algorithm. Voronota was compared to QTFier and awVoronoi and it was shown to perfom better than these two tools with any number of atoms (Olechnovič et al. 2014, doi:10.1002/jcc.23538). I plan to team-maintain the package in Debian Science. I will need a sponsor to upload the package once it is ready.