SuperScienceGrl's profile

4 Messages

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324 Points

Monday, January 9th, 2023 11:25 AM

Ferrocene SMILES bug

Hi team, 
Another user noticed an issue a few days ago, and by some coincidence, I ran into the same problem today! 
If you draw a metallocene in ChemDraw using the Templates tool, it appears correctly with a "bond" to the centre of the arene ring. It is interpreted correctly by ChemDraw, with ferrocene being correctly identified as C10H10Fe. However, when you copy the structure as SMILES, it incorrectly interprets these bonds as methyl groups. This is creating a lot of extra work for both of us since we're both dealing with long lists of ferrocenes! 
(Interestingly, the aromatic Cp rings are also incorrectly taken to be C5H10 in this example. I think this is a lesser problem, but still a second bug!)

39 Messages

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827 Points

26 days ago

Thanks for letting us know Nessa. @lindseyrickers is notified and will have a look into this

4 Messages

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324 Points

26 days ago

Thank you!! 

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