Information submitted through the support site is private but is not hosted within your secure CDD Vault. Please do not include sensitive intellectual property in your support requests.

API via DataWarrior - the basics

You would like to access your CDD Vault data within DataWarrior interactively using the CDD Vault API.

Download the DataWarrior CDD plugin zip file by clicking the link at the bottom of this article.

 

CDD Vault is now connected directly to DataWarrior. With your data safely and securely stored within CDD Vault, you can now leverage the wide range of cheminformatics visualization and analysis features in DataWarrior. This allows users to easily pull chemical and biological data into DataWarrior via CDD Vault saved searches.

 

To install DataWarrior, please follow the instructions at:
http://www.openmolecules.org/datawarrior/download.html

 

To install the CDD Vault plugin, follow these instructions:

Unzip the download file and copy cddVaultPlugin.jar into the folder called "plugin" in your DataWarrior installation folder. If you do not see a folder called “plugin”, please create one.

  • For Mac, go to your Applications folder and right click on DataWarrior.app. Select Show Package Contents. Paste in the cddVaultPlugin.jar file into the plugin folder
  • For Linux, copy the cddVaultPlugin.jar file into /opt/datawarrior/plugin/
  • For Windows, copy the cddVaultPlugin.jar file into C:\Program Files\DataWarrior\plugin\ (example path for the 64 bit version) (creating this folder may require administrator access to your computer)

Launch DataWarrior and under the Database menu you should see a new option to Retrieve CDD-Vault Search Result. If you do not see this option, please contact CDD support for assistance.

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Configure your integration by providing a CDD Vault API key. To generate an API key, your CDD Vault must first be API-enabled and then each user must generate their own API key.

Within DataWarrior, click the Database > Retrieve CDD-Vault Search Result menu, and choose the Set API Key option.

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In the dialog that follows, there is a textbox to enter your key and a check box to optionally store the key for future sessions. Storing your API key is not performed securely and extreme caution should be exercised when choosing this option. This option should never be selected when running DataWarrior on a shared machine.

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If you see a message, “Something went wrong when retrieving data” then your API Key is most likely invalid. This message can also indicate a connection error. If you have double-checked your API key entry and the error persists, please contact CDD support.

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Once a valid API key is set, you can now designate a specific CDD Vault and Saved Search which will be used to pull in data. By default, the data context is set to all available Projects and no Public Datasets.

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Changing your CDD Vault will update the available Searches and Projects sections. The search and data context you choose determines the data that will be imported into DataWarrior. You must select at least one Project. To select more than one, hold down ctrl/cmd, or shift +ctrl/cmd to select a range.

Clicking OK will import your data into DataWarrior. Please be sure to include SMILES in your CDD saved search to take full advantage of the structure capabilities in DataWarrior.

 

 

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