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.