Description
A terminal interface for property driven atom coloration.
ColorAtom uses a QSAR model based on ISIDA descriptors to produce a chemical structure where each atom bears an atomic contribution of the value calculated by the QSAR model. The idea is to evaluate contributions of each atom into the modelled property and to visualize them using a color code. This results in the colored image of 2D molecular structure in which molecular fragments responsible for increase or decrease of y could be easily recognized.
Screenshots of results


Platforms
Linux 64bits command line
Documentation
Documentation is available here
Authors
G.Marcou
Bibliography
G. Marcou, D. Horvath, V. Solov’ev, A. Arrault, P. Vayer and A. Varnek
Interpretability of SAR/QSAR models of any complexity by atomic contributions
Mol. Inf., 2012, 31(9), 639-642, 2012
Download
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