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ReactionMechanismGenerator / ARC Public

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Fork 24
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Several more atom mapping improvements#839

Open

kfir4444 wants to merge 11 commits intomainReactionMechanismGenerator/ARC:mainfrom

atom_mapping_nReactionMechanismGenerator/ARC:atom_mapping_nCopy head branch name to clipboard

Conversation Commits11 (11)Checks Files changed

Open

Several more atom mapping improvements#839
kfir4444 wants to merge 11 commits intomainfrom
atom_mapping_n

Commits

Commits on Mar 29, 2026

species: Fix cyclic scission in _scissors by updating radical electrons and multiplicity
kfir4444
committed
mapping: Handle failed scission in map_rxn to avoid TypeError
kfir4444
committed
tests: Use assertIn for benzene scission atom mapping
kfir4444
committed
mapping: Optimize atom mapping performance and fix pruning logic
kfir4444
committed
species: Optimize ARCSpecies constructor to skip redundant molecule perception
kfir4444
committed
Generalized tests
kfir4444
committed
test: engine
kfir4444
committed
Fix species test
kfir4444
committed
Change reaction family detection logic
kfir4444
committed
Modify Heuristic test logic for get_new_zmat_2_map
kfir4444
committed
perf: optimize reaction family mapping performance
kfir4444
committed

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