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    July 28, 2023

    CDD Vault Update (July 2023 #2): Insert Abbreviations and Rotate Structures, Formatting Options in ELN, Move Batches via API, Share CDD Visualization

    Easily Insert Abbreviations and Rotate Structures in Ketcher

    Access the structure library by simply typing the name of your desired functional group, salt, solvent, or template. A menu will appear showing the matching structures and the matching text will be shown in bold. For added convenience, matches can exist anywhere in the string.

    Insert Abbreviations

    Structures will snap to precise angles when rotated. If you want to disable the snapping, hold the control key to switch to free rotation. You can also flip portions of the structure horizontally and vertically.

    Rotate Structures

    New Formatting Options in ELN

    We’ve begun our dedicated work on the ELN and have included a few new formatting tools in this first release: a new header option, insert symbol, and alignment justification.

    formatting ELN

    More tools and feature refinement will be included in each release as we continue to work on ELN infrastructure.

    Move Batches via the API

    Occasionally batches need to be moved from one molecule to another. Whether it’s an erroneous structure or an incorrectly registered batch, you can now move a batch and all of its associated data and protocol information to a new molecule.

    POST /api/v1/vaults/<vault_id>/batch_move_jobs

    Parameters: batch (to be moved) and molecule (destination)

    A warning is returned if the source molecule will be deleted as a result of moving the batch (no more batches). Passing fail_on_molecule_deletion=falsewill override the warning. See the knowledgebase for a full description and examples.

    Share CDD Visualization

    We’re overjoyed with all of the positive feedback we’ve heard to date. We’ve made it easy to share our Visualization app (free to use with files) with colleagues and friends. Please help us spread the word.

    share cdd visualization

    Please see the knowledge base (KB) article for examples and more information.

    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 registrationdata visualization, inventory, and electronic lab notebook capabilities.

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