A random forest model has for the first time enabled the prediction of the crystallisability (crystals vs. no crystals) of organic molecules with ~70% accuracy. The predictive model is based on calculated molecular descriptors and published experimental crystallisation propensities of a library of substituted acylanilides.
R. M. Bhardwaj, A. Johnston, B. F. Johnston and A. J. Florence, CrystEngComm, 2015, 17, 4272 DOI: 10.1039/C4CE02403F
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