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xiaoruiDong / RDMC

Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
https://xiaoruidong.github.io/RDMC/
MIT License
23 stars 1 forks source link

RDKit and Openbabel cannot optimize [H] and [O] involved complex #2

Open xiaoruiDong opened 3 years ago

xiaoruiDong commented 3 years ago

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