TARIS

TARIS (Tree Analysis and Isopotential Surfaces) is a powerful software package specifically designed for molecular similarity purposes within the field of Computational Chemistry. With TARIS, users are granted access to an array of robust features that allow them to seamlessly compare molecules through their molecular electrostatic potentials (MEP) which can be easily loaded into the software as .cube files that rely on the GAUSSIAN format.

Additionally, TARIS boasts a number of impressive features including its ability to perform a geometrical and topological analysis of the MEP for each molecule undergoing a potential scan. In order to conduct this analysis, users must also provide the minimum and maximum cutoffs, as well as the step size required for the potential scanning which Taris then encodes in a rooted tree where each node is weighted by a positive real number.

In order to compute a dissimilarity measure amongst molecules, the software also comes equipped with a tree edit distance measure. The output results delivered by TARIS include a distance matrix, the maximum distance amongst the entire molecular set, and the similarity matrix derived from the distance matrix.

All of TARIS components, inclusive of its entire code is written in C++, making it both compatible and functional in both gcc and intel compilers, which ultimately ensures compatibility with a wide-range of UNIX-based platforms. In order to make full use of TARIS, users must ensure they possess GTL (Graph Template Library) 1.2.2 or later.