sci_form/ml/
mod.rs

1//! Lightweight ML property proxies.
2//!
3//! Descriptor-based property prediction using pre-fitted linear models.
4//! These provide fast estimates when full quantum-chemical calculations
5//! are too expensive.
6
7pub mod advanced_models;
8pub mod descriptors;
9pub mod ensemble;
10pub mod getaway;
11pub mod models;
12pub mod pharmacophore;
13pub mod rdf_descriptors;
14pub mod whim;
15
16#[cfg(feature = "alpha-mlff")]
17pub mod inference;
18#[cfg(feature = "alpha-mlff")]
19pub mod mlff;
20#[cfg(feature = "alpha-mlff")]
21pub mod symmetry_functions;
22
23pub use descriptors::{
24    compute_3d_descriptors, compute_descriptors, Descriptors3D, MolecularDescriptors,
25};
26pub use ensemble::{compute_tpsa, predict_ensemble, EnsembleResult, VeberResult};
27pub use models::{predict_properties, MlPropertyResult, PredictionUncertainty};
28pub use pharmacophore::{
29    compute_pharmacophore_fingerprint, detect_features, pharmacophore_tanimoto, PharmFeature,
30    PharmFeatureType, PharmacophoreFingerprint,
31};
sci_form/ml/mod.rs

sci_form/ml/
mod.rs
