Expand description
Smallest Set of Smallest Rings (SSSR) perception and ECFP fingerprints.
- SSSR: Identifies the fundamental cycle basis of the molecular graph
- ECFP: Extended-Connectivity Fingerprints (Morgan algorithm)
Re-exports§
pub use ecfp::compute_ecfp;pub use ecfp::compute_tanimoto;pub use ecfp::ECFPFingerprint;pub use sssr::compute_sssr;pub use sssr::RingInfo;