CDD Vault Update: Spring Cleaning Release #3

For this third installment, we introduce the highly coveted ability to edit salt data for batches, and a simplified workflow for registering new batches in registration vaults. Other enhancements include a standard deviation calculation for averaged data, as well as a black and white printing option for structure images.

Simplified Batch Registration (For vaults that use CDD’s molecular registration system)

You can now manually register a new batch of an existing molecule without the need to enter the structure. The new batch inherits the core structure from the molecule record, while you can specify the salt and hydrate information. To add a new batch, go to the Batches tab of the molecule page and click “Add a Batch”.

Add_a_batch_with_stoichiometry

To enter salt data, start typing the salt name in the Stoichiometric Ratio field, and choose a matching name from the drop-down. CDD has a comprehensive list of supported salt names, codes, and alternate names.

Salt and hydrate data is stored for a single core molecule, and should be expressed as a fraction or a decimal. For example if the batch is composed of 4 core structures, 1 HCl molecule and 3 H2O molecules, you will enter ¼ HCl, ¾ H2O

Editing Salt Information for Existing Batches (For vaults that use CDD’s molecular registration system)

You may now edit salt data for existing batches in registration system vaults. Simply go to the Batches tab of the Molecule Show page, and choose to edit an existing batch. Update the Stoichiometric Ratio field following the same guidelines as for new batch creation, and formula weight and batch name automatically update to reflect the new stoichiometry and salt name.

Molecule and Batch Creation While Manually Adding Readouts (For vaults that do NOT use CDD’s molecular registration system)

To prevent errors during manual protocol readout entry, only existing molecules and batches can be updated with assay results. New molecules and batches must be explicitly registered during a batch data import via file, or manually using “Create New Molecule” and “Add a Batch” functionality, and can no longer be registered during protocol data entry.

Standard Deviation and n for averaged readouts

When you set up an average calculation for a protocol readout definition, the standard deviation and the total number of points (n) are calculated and displayed alongside the averaged result.

Results can be exported in the same format: Avg ± StDev (n=#)

Average_standard_deviation

Export Structure Images in Black and White

If you have ever printed out structures exported from CDD, you may have noticed that atom color-coding does not print well on monochrome printers. Now you have the option to export structure images in black and white for better rendering. The option is found in the “Export Results” interface for Excel files.

Monochrome_export_option