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RDKit and Openbabel cannot optimize [H] and [O] involved complex

Open xiaoruiDong opened this issue 3 years ago • 0 comments

Tested: [H].C[CH2] ; [O].C[CH2]; [H].CC; [O].CC

A potential workaround: replace [H] to [Cl] and [O] to [F] during the optimization

xiaoruiDong avatar Jun 28 '21 18:06 xiaoruiDong