13321_2019_382_MOESM3_ESM.py (19.26 kB)

MOESM3 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 3. CodeÂ to reproduce results from the paper.

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Deutsche Forschungsgemeinschaft

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Molecule fragmentation Cheminformatics RDKit Property prediction Group contribution method UNIFAC Incrementation

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