Predictor for gas-, liquid- and solid solubility.

Installation:

conda install –c fhvermei -c conda-forge ml_solvation

Run code example for the solubility of adipic acid (solute, CC(=O)C) in acetone (solvent, C(CCC(=O)O)CC(=O)O):

from solvation_predictor.solubility_calculator import calculate_solubility

results = calculate_solubility(['CC(=O)C','C(CCC(=O)O)CC(=O)O'])

print(results)

results.Gsolv, results.logK, results.logK_aq, results.logP_dry, results.logS, results.logS_aq

More detailed information on the solvation free energies in the publication https://arxiv.org/abs/2012.11730, and on the solid solubilities in the pre-recorded talk for AIChE 2020 Annual meeting: https://youtu.be/hiQv76EYcVs