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About TARIS
TARIS (Tree
Analysis and Representation of Isopotential Surfaces) is a software package
designed for molecular similarity purposes in the field of
Computational Chemistry. Users are allowed to compare molecules through
their molecular electrostatic potentials (MEP) loading .cube files
according to the GAUSSIAN format. TARIS performs a
geometrical and
topological analysis of the MEP for each molecule going
through a
potential scan.
In addition to the .cube
file, the user must provide the
minimum and maximum cutoffs as well as the stepsize for the potential
scanning. This information is encoded in a rooted tree where the nodes
are weighted by positive real numbers. In order to compute a
dissimilarity measure among molecules, a tree edit distance measure has
been implemented. TARIS output returns the distance matrix,
the
maximum distance in the whole molecular set and the similarity matrix
(derived from the distance matrix).
The whole code is
written in C++ and has been tested in gcc and intel compilers and it
works in any UNIX based platform.
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