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How to edit a chemical structure
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General discussions about using StarDrop. Please use one of the other forums for more specific issues.
#387
How to edit a chemical structure
RangerAndre
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graphgraph
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Hi there,

I have a big table of data and noticed that one compound had the nitrogen in the wrong position. It sounds like a simple question but how do I edit a structure in a table? The design tab only allows adding new molecules and there is no right click menu available. It would be nice to have a simple solution.
Thank you.

Best regards

Andre
 
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#388
Re:How to edit a chemical structure
Fayzan
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graphgraph
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Hi Andre,

There are two ways to edit a chemical structure, one preferable to the other.

The first method is to bring the molecule up in the molecule design tab by clicking on it in the table, make the change and add it into the table. This is useful and preferred because if you have data computed by StarDrop models then that data is automatically re-calculated for the new structure added to the table. The below video shows an example of how to do this:
Editing molecule with updating data

The second method is to directly edit the SMILES of the molecule. Changing the type of the structure column from ‘Molecule’ to ‘Text’ converts the structure entries into SMILES. Changes can be made and then the column converted back into a molecule. This is not an ideal method as the data in that row is likely to be associated to the original structure. Changing it directly will also not trigger a recalculation if required. I advise caution of the changes you wish to make. The below video shows an example of how to do this:
Editing molecule SMILES directly

If the changes you want to make are complex, you can make the changes in the molecule designer, right click and select ‘Copy SMILES’.

I hope this information is useful. If you have any more questions, please feel free to contact our support team at stardrop-support@optibrium.com.
 
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#389
Re:How to edit a chemical structure
RangerAndre
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graphgraph
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Hi Fayzan,

thank you for your reply. I guess I have to stick with the second option because the first would create a new row but all the measured data would not be in there. It would be nice if Optibrium would create a possibility to update a structure more easily.

Thank you again.

Best regards

Andre
 
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