chematic_fp/lib.rs
1//! `chematic-fp` — molecular fingerprints for chematic.
2//!
3//! Provides:
4//! - **ECFP** (Extended Connectivity Fingerprints): Morgan-algorithm-based circular
5//! fingerprints using FNV-1a hashing for reproducibility.
6//! - **MACCS 166-bit structural keys**: SMARTS-based structural key fingerprints.
7//! - **Topological path fingerprints**: DFS path enumeration up to a configurable length.
8
9#![forbid(unsafe_code)]
10
11pub mod bitvec;
12pub mod ecfp;
13pub mod maccs;
14pub mod topo_path;
15
16pub use bitvec::BitVec2048;
17pub use ecfp::{EcfpConfig, ecfp, ecfp4, ecfp6, tanimoto_ecfp4};
18pub use maccs::maccs;
19pub use topo_path::{TopoPathConfig, topo_path};