Module models 

Pre-fitted linear ML models for fast property estimation.

Uses molecular descriptors to predict LogP, molar refractivity, aqueous solubility, and toxicity flags via simple linear regression coefficients fitted to public datasets.

Structs

LipinskiResult

Lipinski’s rule of five analysis.

MlPropertyResult

ML-predicted molecular properties.

PredictionUncertainty

Prediction uncertainty based on descriptor-space coverage.

Functions

predict_properties

Predict molecular properties from descriptors.