Solubility App

This app uses ChemProp^{1 2} machine learning library to calculate solubilities of a list of SMILES strings. NB The input file needs a header row.

The app was trained on the AqSolDB^{3 4} database of aqueous solubility.

Footnotes

1. Code :https://github.com/chemprop/chemprop ↩

2. Original Paper: Analyzing Learned Molecular Representations for Property Prediction ↩

3. Paper: AqSolDB, a curated reference set of aqueous solubility and 2D descriptors for a diverse set of compounds ↩

4. Data: AqSolDB, a curated reference set of aqueous solubility and 2D descriptors for a diverse set of compounds ↩