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Automated determination of chemical functionalisation addition routes based on magnetic susceptibility and nucleus independent chemical shifts.
Gregory Van Lier
Christopher P. Ewels
Paul Geerlings
Published in:
Comput. Phys. Commun. (2008)
Keyphrases
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databases
information retrieval
genetic algorithm
computer aided
semi automated
neural network
real world
data mining
computer vision
knowledge base
bayesian networks
data driven
magnetic field
drug discovery
chemical compounds
molecular level