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Reaction atom map labels contaminate structural keys · case 03

Reaction atom map labels contaminate structural keys.

Member previewVariant 3 · 3 implementations · 6 checks per implementation

Case contract

Return [element,isotope,charge] from an atom record; map is a reaction correspondence label and is excluded. Isotope and formal charge remain exact.

Why this case matters

Controlled molecular graph interchange model; tests isolate atom or bond representation errors without claiming chemical validity or production toolkit equivalence.

One recorded failure

Sample boundary fixture

This sample comes from the broken implementation of a controlled reproducer.

Boundary fixture	Actual	Expected	Outcome
mapped ion	`["N", null, 1, 3]`	`["N", null, 1]`	Failed

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