Remove inert a3 qualifier from templates and SMARTS-RX keys - #2
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Upstream removed the ";!$([a3])" qualifier from SMARTS-RX and regenerated the reaction templates from the result. "[a3]" parses as aromatic *and* isotope 3, so it never matches a realistic molecule. Templates: 11,848 occurrences removed across 2,368 of 9,594 templates. Keys: 84 occurrences removed across 18 of 406 SMARTS-RX definitions. Matching behaviour is unchanged: key classification and enumeration results are identical over the 1,000 public case-study building blocks and all 499,500 of their pairs.
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Upstream removed the ";!$([a3])" qualifier from SMARTS-RX and regenerated the reaction templates from the result. "[a3]" parses as aromatic and isotope 3, so it never matches a realistic molecule.
Templates: 11,848 occurrences removed across 2,368 of 9,594 templates. Keys: 84 occurrences removed across 18 of 406 SMARTS-RX definitions.
Matching behaviour is unchanged: key classification and enumeration results are identical over the 1,000 public case-study building blocks and all 499,500 of their pairs.