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Published in 2017 at "Journal of Computer-Aided Molecular Design"
DOI: 10.1007/s10822-017-0044-3
Abstract: We describe a novel approach of reaction representation as a combination of two mixtures: a mixture of reactants and a mixture of products. In turn, each mixture can be encoded using an earlier reported approach…
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Keywords:
reactivity modeling;
reaction;
approach;
mixture ... See more keywords