Bug#878422: ITP: voronota -- Voronoi diagram-based tool to find atom contacts
- Date: Fri, 13 Oct 2017 17:29:55 +0300
- From: Andrius Merkys <andrius.merkys@xxxxxxxxx>
- Subject: Bug#878422: ITP: voronota -- Voronoi diagram-based tool to find atom contacts
Owner: Andrius Merkys <andrius.merkys@xxxxxxxxx>
* Package name : voronota
Version : 1.18.1877
Upstream Author : Kliment Olechnovič <kliment@xxxxxx>
* 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.