Module ml 

Lightweight ML property proxies.

Descriptor-based property prediction using pre-fitted linear models. These provide fast estimates when full quantum-chemical calculations are too expensive.

Re-exports

pub use descriptors::compute_descriptors;

pub use descriptors::MolecularDescriptors;

pub use models::predict_properties;

pub use models::MlPropertyResult;

Modules

descriptors

Molecular descriptors for ML property prediction.

models

Pre-fitted linear ML models for fast property estimation.