In trying to observe which atom number corresponds to which atom in a molecule, is it possible to add the atom numbers to the molecule as a value tag (as used in SDF's).
This would be useful, as when you then view the rendered molecule, it will display the atom number next to each atom.
May be useful to have an option in the node for displaying the atom number for a. all atoms b. Carbon atoms only, c. Hydrogen atoms only.
Thanks,
Simon.
Hi Simon,
the renderer works the same for all CDK molecules independent of the particular node. Hence, an option in the node dialog might not be ideal.
However, I have added an option in the global KNIME-CDK preference page (File, Preferences, KNIME, Chemistry, CDK). There you can choose to display atom numbers for either all atoms, carbon atoms, or hydrogen atoms only.
Please check the nightly build and see if that's useful to you. The repo might take a night to update.
Best regards,
Stephan
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