Commit 4f125c2
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Upgrade SMSD to 6.7.0, add golden dataset benchmark (Lin et al. 2022)
- Bump SMSD 6.3.0 to 6.7.0
- Add golden_dataset.rdf (1,851 reactions from Lin et al. 2022 benchmarking study)
- New GoldenDatasetBenchmarkTest: compares RDT mapping against gold-standard
atom-atom mappings from manually curated reactions
- Metrics: mapping success, exact atom-map match, atom-level accuracy, bond changes
- Reference: DOI 10.1002/minf.2021001381 parent 4df4734 commit 4f125c2
3 files changed
Lines changed: 247251 additions & 1 deletion
File tree
- src/test
- java/com/bioinceptionlabs/aamtool
- resources/benchmark
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