Karthikeyan et al (2005) presented data where they used chemical descriptors to model the melting point of compounds (i.e. transition from solid to liquid state). They assembled 4401 compounds: 4126 for model training and 275 compounds as a final validation set. They calculated 2D and 3D MOE chemical descriptors.
Usage
data(MeltingPoint)
Arguments
Format
The descriptors are contained in a data frame called MP_Descriptors and the melting points are in a numeric vector MP_Outcome. The original data set indicators are in a factor vector called MP_Data with levels "Test" and "Train"
References
Karthikeyan et al. General melting point prediction based on a diverse compound data set and artificial neural networks. Journal of chemical information and modeling (2005) vol. 45 (3) pp. 581-90