Crate chematic_fp 

chematic-fp — molecular fingerprints for chematic.

Provides:

• ECFP (Extended Connectivity Fingerprints): Morgan-algorithm-based circular fingerprints using FNV-1a hashing for reproducibility.
• MACCS 166-bit structural keys: SMARTS-based structural key fingerprints.
• Topological path fingerprints: DFS path enumeration up to a configurable length.
• AtomPair fingerprints: atom-pair encoding with topological distances.
• Topological Torsion fingerprints: four-atom path encoding.

Re-exports

pub use atom_pair::atom_pair_fp;

pub use atom_pair::torsion_fp;

pub use bitvec::BitVec2048;

pub use ecfp::EcfpConfig;

pub use ecfp::ecfp;

pub use ecfp::ecfp4;

pub use ecfp::ecfp6;

pub use ecfp::morgan_fp_counts;

pub use ecfp::tanimoto_ecfp4;

pub use fcfp::fcfp;

pub use fcfp::fcfp4;

pub use fcfp::fcfp6;

pub use fcfp::tanimoto_fcfp4;

pub use maccs::maccs;

pub use topo_path::TopoPathConfig;

pub use topo_path::tanimoto_topo_path;

pub use topo_path::topo_path;

Modules

atom_pair

Atom-Pair and Topological Torsion fingerprints.

bitvec

Fixed-size 2048-bit bitvector backed by 32 × u64 words.

ecfp

ECFP (Extended Connectivity Fingerprints) based on the Morgan algorithm.

fcfp

FCFP (Feature-Class Fingerprints) — pharmacophore-based circular fingerprints.

maccs

MACCS 166-bit structural keys fingerprint.

topo_path

Topological path fingerprints.