Added ChemCensor evaluation subpackage - #272
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Add deepretro/evaluation: an offline, research-facing harness that scores ranked single-step precursor predictions with the official ChemCensor engine and aggregates PT-Max / PT-Top-K plausibility metrics. It is deliberately separate from the production src/ runtime. - deepretro/evaluation/: value types, canonicalization (reusing utils_molecule), the official-scorer adapter, a SQLite score cache, versioned JSONL I/O, PT-Max / PT-Top-K aggregation, JSON report and provenance sidecars, and a two-command CLI (score / aggregate). - deepretro-evaluate console entry point; .gitignore rules for local ChemCensor databases, caches, and generated artifacts. - Tests: core-functionality unit tests plus a self-contained end-to-end pipeline test (score via a protocol scorer, then aggregate through the CLI). The score CLI path needs the optional ChemCensor engine and is not exercised.
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Added deepretro/evaluation: an offline, research-facing harness that scores ranked single-step precursor predictions with the official ChemCensor engine and aggregates PT-Max / PT-Top-K plausibility metrics.
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