CDD Vault Update (February 2022): Visualization — Calculate Chemical Properties and Substructure Filtering

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February 20, 2022

Substructure Filtering

A substructure filter is now automatically added to the right-hand Filter panel. It also appears at the bottom of the list of all available filters. This allows users to (1) select a Molecule from the drop-down list and then (2) choose a fragment which will filter the list of selected Molecules.


And speaking of filtering Molecules by substructures, once a fragment is selected, the portion of each Molecule matching your substructure query is highlighted in green. There’s an option to turn it off if you prefer.

Calculate Properties for File Based Sessions

As you’ve heard, you may now use the Actions > Launch Session menu to explore data files directly in Visualization. This allows you to visualize data not stored in your CDD Vault.

If your data file is an SDFile, or an XLSX/CSV file containing SMILES strings we’ll render the chemical structures and Visualization can now calculate a set of chemical properties based on these structures.

Noteworthy tips:

  • Files containing text-only data can now be loaded into the CDD Vault Visualization tool.
  • Drag-and-drop a file onto an existing Visualization session (anywhere on the screen), or use the Actions > Launch Session menu to navigate to your file.
  • The data table will be opened in full screen mode, and you can use the settings icon to apply colors to each of your data columns.