Document pharmacophore channel IDs 21–26 and schema - #2
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Answer issue prescient-design#1: pharmacophores_dict is precomputed in the Zenodo pathways (not built in-repo). OE ImplicitMillsDean ColorAtom type ids 21–26 map to donor/acceptor/cation/anion/aromatic/hydrophobe per SynLaD §3.2. Add named constants, docs/pharmacophores.md, and build_pharmacophores_dict for external ligands. Fixes prescient-design#1
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Summary
pharmacophores_dictis precomputed in the Zenodo pathways, not rebuilt in-repo (PathwayDataset/extract_pharmacophores_from_rxn_tasks).docs/pharmacophores.md,build_pharmacophores_dicthelper for external ligands, and a small unit test.Test plan
21..26→0..5checkedbuild_pharmacophores_dictschema smoke-checkedpytest tests/test_pharmacophore_schema.pyin a full env