Tool for predicting logP and pKa values.
- Obtain a lot of features from the molecule using custom methods, rdkit and mordred.
- Predict pKa and logP values using H2O models.
FluoricLogPpKa requires installed Java to run.
pip install fluoriclogppkaimport fluoriclogppka
if __name__ == "__main__":
SMILES = "F[C@H]1C[C@H](F)CN(C1)C(=O)C1=CC=CC=C1"
inference = fluoriclogppka.Inference(SMILES=SMILES,
target_value=fluoriclogppka.Target.logP)
inference.predict()
import fluoriclogppka
if __name__ == "__main__":
SMILES = "FC1(F)CC(C(O)=O)C1"
inference = fluoriclogppka.Inference(SMILES=SMILES,
target_value=fluoriclogppka.Target.pKa)
inference.predict()
import fluoriclogppka
if __name__ == "__main__":
SMILES = "FC1(F)CC(C(O)=O)C1"
inference = fluoriclogppka.Inference(SMILES=SMILES,
target_value=fluoriclogppka.Target.pKa,
model_type=fluoriclogppka.ModelType.h2o)
inference.predict()
