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Attempt to detect delocalized atoms #439

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pslacerda wants to merge 1 commit into schrodinger:master from pslacerda:select_aromatic

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pslacerda commented Mar 4, 2025

Hi. This is my attempt to support the selection of delocalized atoms. I copy the following comment to turn potential limitations explicit.

      // simple rule which gets all aromatic C atoms right, but can
      // be wrong for example for neutral aromatic N atoms with degree 3 or
      // for neutral carboxy O atoms which PyMOL also assigns bond oder 4.

I want also to detect aromatic rings. Should I do proceed?


          Attempt to detect delocalized atoms

5aeba8b

Contributor Author

pslacerda commented Mar 4, 2025

Currently I'm using this workaround.

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