Please refer to the git repository (https://github.com/fhvermei/chemprop_solvation) for detailed installation guide, sample code, citation, and license information

Please cite our publication: https://doi.org/10.1021/acs.jcim.1c01103

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Short installation guidelines <\b>

conda install –c fhvermei -c conda-forge chemprop_solvation

pip install git+https://github.com/bp-kelley/descriptastorus

Run prediction for (1) solvation free energies Gsolv, (2) solvation enthalpies Hsolv, and (3) Abraham solute parameters:

from chemprop_solvation.solvation_estimator import load_DirectML_Gsolv_estimator, load_DirectML_Hsolv_estimator, load_SoluteML_estimator

Both Gsolv and Hsolv are in kcal/mol

smiles = [['CC1=NC=CC=C1', 'CCCCCCCC'], ... ] # solvent, solute

average_prediction, epistemic_uncertainty, valid_indices = load_DirectML_Gsolv_estimator()(smiles)

average_prediction, epistemic_uncertainty, valid_indices = load_DirectML_Hsolv_estimator()(smiles)

SoluteML predicts the Abraham solute parameters in the order of E, S, A, B, L.

smiles = [['CCCCCCCC'], ... ] # solute

average_prediction, epistemic_uncertainty, valid_indices = load_SoluteML_estimator()(smiles)