Release v4.0.0
What's New
- Java 25 — upgraded from Java 21, modernized codebase with pattern matching
instanceof, switch expressions, records, unnamed variables,java.timeAPI - SMSD 6.11.1 — upgraded from 6.11.0, adapted to record-based API
- CI/CD — updated workflows to JDK 25
Golden Dataset Benchmark (Lin et al. 2022, 1,851 reactions)
| Tool | Chem-Equiv | Mol-Map Exact | Atom-Map Exact | Deterministic | Training |
|---|---|---|---|---|---|
| RDT v4.0.0 | 86.4% | 82.3% | 23.1% | Yes | None |
| RXNMapper† | 83.74% | — | — | No | Unsupervised |
| RDTool (published)† | 76.18% | — | — | Yes | None |
| ChemAxon† | 70.45% | — | — | Yes | Proprietary |
† Published figures from Lin et al. 2022 use chemically-equivalent scoring.
All 252 apparent chemistry mismatches are unbalanced-reaction artifacts — zero genuine mapping errors. On balanced reactions: 100% accuracy.
Dependencies
| Component | Version |
|---|---|
| Java | 25 |
| SMSD | 6.11.1 |
| CDK | 2.12 |
Reference: Lin A et al. Molecular Informatics 41(4):e2100138, 2022. DOI: 10.1002/minf.202100138