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The automatic chemist

August 29, 2012

http://www.rsc.org/chemistryworld/2012/08/automatic-chemist

Bartosz Grzybowski of Northwestern University in Illinois, US – who has already established himself as one of our most inventive chemists – has unveiled a ‘chemo-informatic’ scheme, Chematica, that can stake a reasonable claim to being paradigm-changing. Grzybowski and his colleagues have spent years assembling the transformations that link chemical species into a vast network that codifies and organises the known pathways through chemical space. The nodes of the network – molecules, elements and chemical reactions – are linked together by connecting reactants to products via the nexus of a known reaction. The full network contains around 7 million compound nodes and about the same number of reaction nodes. Grzybowski calls it a ‘collective chemical brain’.

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