Chiral Kernel : Taking into account stereoisomerism
نویسندگان
چکیده
Graph kernels provides a framework combining machine learning and graph theory. However, kernels based upon the molecular graph, which can not distinguish stereoisomers, are unable to predict properties which differs among stereoisomers. This article presents a graph kernel which takes into account chirality, and is used (in combination with a classical graph kernel) to predict the optical rotation of molecules.
منابع مشابه
An unexpected stereoisomerism in enantiomerically pure trisadducts of C60 with an inherently chiral trans-3,trans-3,trans-3 addition pattern.
We have synthesized and isolated two C2-symmetric enantiomerically pure trisadducts of C60 with an inherently chiral trans-3,trans-3,trans-3 addition pattern with the aid of an enantiopure cyclo-tris-malonate tether. An unexpected stereoisomerism was observed which was attributed to the spatial arrangement of spacers in the tether.
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