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CDD Vault Update: Image Sizes and Solvents of Crystallization

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August 20, 2014

Adjustable image size in the search results table

“Small” molecules come in a variety of sizes, and you can now adjust the structure images to suit your molecules and eyesight. Dose-response plots and images from uploaded files also scale to the same small, medium, or large previews in the search results table.

Image_sizes

The size is set in the “customize your report” interface, and vault administrators can set the default size for all vault members.

Solvents of crystallization

CDD Vault already provides sophisticated handling of salts and hydrates, but what if a solvent other than water is incorporated into the crystal form of a compound? How can you track the correct formula weight? With this release, solvents on the following list will be automatically stripped from the core structure during registration.

Solvent_list

When a salt or solvent of crystallization is present in a Molfile or SMILES, it is removed from the core structure and stored in a separate batch field. Ratios are preserved, and the formula weight is calculated accordingly.

Fw_fields

Salts and solvents of crystallization may also be edited manually, and can be imported separately from the core structure by mapping them to the “Salt” field. Values mapped to this field should follow the format of “3 HCl / 2 Ethanol”.

If there is a new solvent you don’t see listed, please get in touch with us. For your reference, here is our complete article on structure registration.

This blog is authored by members of the CDD Vault community. CDD Vault is a hosted drug discovery informatics platform that securely manages both private and external biological and chemical data. It provides core functionality including chemical registrationstructure activity relationshipchemical inventory, and electronic lab notebook capabilities.

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WE'RE ALWAYS HERE TO HELP!

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Know that CDD Support is here to help you reference CDD Vault in your talks, posters, or other presentations. Contact us if you want assistance with:

  1. Documenting algorithms used within CDD Vault;
  2. Creating screen shots;
  3. Proofreading slides; or
  4. Any other tasks.

Whatever you need, we're always ready to help!

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