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Handling Reactions and Stoichiometry Tables in the ELN

After you have created an ELN entry, adding reactions and stoichiometry tables are as easy as dragging and dropping (or using the "Insert file" button) ChemDraw cdx or cdxml files from your computer into the ELN white-space!

This article describes how ChemDraw reaction files are handled within the CDD Vault ELN.

CDX and CDXML files created in ChemDraw will render as reactions and reaction stoichiometry tables when inserted into your CDD Vault ELN entry. ELN users who click on these reactions will need ChemDraw installed to open them.

To include reactions in your ELN entry and have the chemical structures indexed and searchable, first use ChemDraw to draw your reaction.  Then save your reaction as a CDX or CDXML file using the ChemDraw "File > Save" or "File > Save as" menu options.

InsertReactionCDXFile2.gif

 

To add a reaction stoichiometry table, select your entire reaction within ChemDraw and select the "Structure > Analyze Stoichiometry" menu. Save your reaction as a CDX or CDXML file using the ChemDraw "File > Save" or "File > Save as" menu options.

CreateChemDrawStoicTable.gif

 

Drag and drop the CDX/CDXML file into the ELN whitespace and the reaction and stoichiometry table will also be added to the ELN entry.

acetylsalicylic_acid_rxn_and_stoich.JPG

 

The individual chemical structures of the reaction are indexed and sub-structure searchable.

SSSReaction.gif

Reaction Warning

In certain cases, the CDD Vault ELN is not able to index every component in a reaction. According to ChemAxon, this situation may occur when a reaction file includes a superatom S-group (ie, something like a "CF3" label). In these cases, a preview of the reaction and stoichiometry table will be displayed in the ELN entry and the following warning message will be displayed:

Please be aware that your structures are not searchable.