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Published 20 hours ago • verified publisher icon ReactionMechanismGenerator

Incorrect sampled molecule

Open hwpang opened this issue 3 years ago • 0 comments

Bug Description

Sampled molecule made from a node that needs to be in ring is not in ring. See PR #2232 for details.

How To Reproduce

Run Bimolec hydroperoxide decomposition through entry accessibility database test.

Expected Behavior

Sample molecule function should check if the group atom is required to be in ring. If so, it should make a dummy ring for the group atom.

hwpang avatar Nov 05 '21 02:11 hwpang