MeltingPoint {QSARdata}

Melting Point Data

Description

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)

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

Examples

data(MeltingPoint)
head(MP_Descriptors)