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Similarity approach to chemical reactivity. A simple criterion for discriminating between one-step and stepwise reaction mechanisms in pericyclic reactivity.
Robert Ponec
Published in:
J. Chem. Inf. Comput. Sci. (1993)
Keyphrases
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agent architecture
neural network
chemical reaction
similarity measure
artificial intelligence
machine learning
information systems
knowledge base
case study
image segmentation
genetic algorithm
search algorithm
building blocks
multi step
highly reliable
single step
data sets