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
