Improve ring-break merge detection and expose RDKit MCS kwargs - #542

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lohedges merged 3 commits into

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fix_ring_break_merge

Jul 29, 2026

Commits on Jul 29, 2026

Use two-atom in_ring so unrelated rings don't flag a ring break.
lohedges
committed
b8760dd
Add mcs_kwargs to allow the user to configure the RDKit MCS.
lohedges
committed
646fbef
Add unit tests for mcs_kwargs and updated ring-break check.
lohedges
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ab5eb3b