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CDD Vault Update: Hydrate support

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November 10, 2009

Hydrate support (Only for vaults using CDD’s “registration system” module)

For each batch we now explicitly record the number of hydrates associated with the given salt of the molecule. This primarily affects batch formula weight calculations.

During data import and manual registration, in addition to stripping hydrates from core structures, we now record the number of hydrates in the original structure. We also recognize hydrate information present in ASINEX vendor files (see”Import salts from ASINEX library files” below).

In anticipation of making it easy to reimport salt information that you’ve exported from CDD, we now present all salt information in a single column in Search results and Excel/SD file exports. The ability to reimport will be fully delivered in a later release. We also use this single-column format when viewing and downloading registered compounds for a completed data import.

Distinguish multiple runs with the same date when mapping

When importing protocol data, during Step 2 you select which run(s) to associate with the data in your file. Prior to this release, you did so by selecting the run’s date from a droplist. Several users reported to us that they sometimes had several different runs with the same date, so this droplist would contain several identical dates corresponding to different runs. As of this release, to distinguish these runs, the run droplist now contains both the run date and person.

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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