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MOESM5 of Flexible heuristic algorithm for automatic molecule fragmentation: application to the UNIFAC group contribution model

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posted on 2019-08-21, 04:28 authored by Simon MĂźller
Additional file 5: Table S1. Sorted fragmentation scheme developed in this work for the published UNIFAC groups and the respective pattern used for sorting.

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Deutsche Forschungsgemeinschaft

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    Journal of Cheminformatics

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    Keywords

    Molecule fragmentationCheminformaticsRDKitProperty predictionGroup contribution methodUNIFACIncrementation

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