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Published 20 hours ago • verified publisher icon xiaoruiDong

Charge Imbalance for a case in Resonance Structure Generation

Open xiaoruiDong opened this issue 11 months ago • 1 comments

CCC(CC=C(N)[O])C(=[NH2+])[O-]

When generating resonance structures for this molecule, there are 12 entries, while RMG predicts 6 entries. The extra 6 entries are molecules with +1 charge. Need to check how these molecules are generated and why they are not being filtered out.

xiaoruiDong avatar Feb 26 '24 20:02 xiaoruiDong