Expand description
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.
Re-exports§
pub use bitvec::BitVec2048;pub use ecfp::EcfpConfig;pub use ecfp::ecfp;pub use ecfp::ecfp4;pub use ecfp::ecfp6;pub use ecfp::tanimoto_ecfp4;pub use maccs::maccs;pub use topo_path::TopoPathConfig;pub use topo_path::topo_path;