Reaction Decoder Tool v3.3.0
Highlights
- SMSD 4.2.0 — latest BioInception MCS engine
- WL Canonical Hash — deterministic reaction fingerprinting (IP-free)
- Funnel Architecture — RINGS-first with fallback, 12x speedup
- Public API —
RDT.map() one-liner with ReactionResult
- 68 source files (80% reduction from v2.x)
- 598/599 RXN mapped (99.8%)
- 150 unit tests passing
Dependencies
| Library |
Version |
License |
| SMSD |
4.2.0 |
Apache 2.0 (BioInception) |
| CDK |
2.12 |
LGPL 2.1 |
| JGraphT |
1.5.2 |
LGPL 2.1 |
| Guava |
33.4.0 |
Apache 2.0 |
CLI
java -jar rdt-3.3.0-jar-with-dependencies.jar -Q SMI -q "CC(=O)O.OCC>>CC(=O)OCC.O" -j AAM
Java API
ReactionResult r = RDT.map("CC(=O)O.OCC>>CC(=O)OCC.O");
r.getMappedSmiles(); // mapped SMILES
r.getFormedCleavedBonds(); // bond changes
r.getCanonicalHash(); // WL graph hash