CDD Vault Update: Preventing Duplicates

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:

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