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Fix: Reaction enumeration key mapping #606

Merged
merged 2 commits into from
Jan 16, 2025
Merged

Fix: Reaction enumeration key mapping #606

merged 2 commits into from
Jan 16, 2025

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avcopan
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@avcopan avcopan commented Jan 16, 2025

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Product keys were only being mapped for atoms in the SMARTS template,
which was causing product keys for 2->1 reactions to be wrong for atoms
deriving from the second reactant. This is now fixed by labeling the
reactant atoms and getting all non-reacting atom keys from these stored
labels.
@avcopan avcopan merged commit f07a21b into Auto-Mech:dev Jan 16, 2025
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