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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
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Fix nitrogen and carbon atom perception #36

Closed xiaoruiDong closed 9 months ago

xiaoruiDong commented 1 year ago

This PR involves fixes for nitrogenated species perceptions:

  1. species with C#N
  2. N with five bonds
  3. C with five bonds The solution involves decrease the bond order for unexpected unsaturated bonds and add charge / radical electrons to the bonded species