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Computer taught to intuitively predict chemical properties of molecules

Scientists from MIPT's Research Center for Molecular Mechanisms of Aging and Age-Related Diseases, together with Inria research center, Grenoble, France, have developed a software package called Knodle to determine an atom's hybridization, bond orders and functional groups' annotation in molecules. The program streamlines one of the stages of developing new drugs. A paper on the new development has been published in the Journal of Chemical Information and Modeling.
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