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
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Catch error associated with save order #20

Closed hwpang closed 2 years ago

hwpang commented 2 years ago

Some nitrogen-containing species can encounter ValueError: Number of vertices has changed cannot restore original vertex order error while generating resonance structure and preserving the atom error due to change of vertices. However, (1) these resonance structures can be temporary, meaning that they are filtered later in the resonance code, and (2) the failure of some resonance structure shouldn't hinder the generation of reaction complex of other resonance structures.