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How do I edit a molecule structure?

You have registered a molecule in CDD when you realize that your collaborator has sent you the wrong structure. You have already assigned an ID to this molecule, and have assay data associated to this ID. All you want to do is change the structure!

Replacing the structure of a registered molecule is straight-forward as long as the structure does not conflict with any other molecule in your vault.* If a different molecule was already registered with this new structure you are adding, contact support

To replace an existing structure with a new structure, simply navigate to the molecule details record: Explore Data-> Molecules -> search or browse to the molecule you need to edit.


On the "Overview" tab of the molecule record, click the Edit link in the right-hand corner and replace the text in the structure box with the correct structure. You can use SMILES or MOL strings. You can also click Launch the Structure Editor link right above the Structure box to draw the new structure, or to paste MOL text or CDXML text.


When you click Save Changes below the molecule definition section, the new structure will be applied and shown in the preview. Any chemical properties will be recalculated. If you also need to edit salt information, you will need to edit the batch of your updated molecule.

*You will be able to edit  any molecules to which you have read-add access. Note: that if you don't see the link to edit the molecule, you do not have sufficient privileges to modify it, and will need to contact the responsible user.