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CDD Vault Update: Preventing Duplicates

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February 28, 2014

This release makes it easier for you to avoid registering duplicate structures and includes a collection of other enhancements.

Tautomeric structure detection

When new structures are registered in the CDD Vault, they are compared to existing molecules. If equivalent structures are found by InChIKey, a suspicious “unintentional duplicates” event is reported. When this event is accepted by the user, tautomeric structures are now registered as batches under the same core molecule ID. Rejecting the event results in skipping the row altogether. If you do intend to register two structures that have the same InChIKey, you can do so manually. Read the full article for details.

Unintentional_duplicates

Other enhancements include:

  • Search results can now be sorted by plate name
  • Exports use padded well references (A01 instead of A1) for ease of sorting in Excel
  • Messages now automatically add the sender to the email notification list
  • The full-featured ChemAxon Marvin structure editor is launched automatically when the structure is not supported by the lighter Javascript editor
  • CSV file delimiters (commas or semicolons) are interpreted correctly regardless of the user’s locale setting

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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