I would like to create a local back-up copy of my compound library stored in the CDD vault. How can I do that?
You can export any part of your data stored in CDD via the search tab. To create a full back-up of all compounds, you will need to create a search that retrieves all of the compounds, and then export the search results to an Excel, CSV or SDF file.
Select all molecules
For a full back-up, you want to make sure that all molecules are returned on the search page. Verify that all projects are selected in the side-bar.
Here are some easy searches to finding large sets of molecules:
- Project-specific: Select the necessary project you wish to export in the side-bar, and run a wildcard (use asterisk " * ") search in they Keywords section.
- Structures: If all your compounds have structures, search for molecular weight of 0.
- Vendor: If you have stored vendor or library information in you batch fields, use these fields under the keyword search to pull back an entire library of compounds.
- By assay: If all of the compounds were tested in a protocol, or are part of an inventory protocol, search for "any readout" of that protocol under the protocol search panel.
Customize export options
In addition to molecule names, you will want to add structures and other molecule and batch fields. If you export to CSV, structures will not be included automatically. You will need to include a SMILES or CXSMILES structure representation explicitly.
Use the "Customize your report" link to select the structure formats you want to include in the export. Other molecule and batch related fields will be found below structure in the same panel.
If you are still unable to export all of your data via the search page, submit a request for a custom vault backup file.
Include the following information:
1) Your vault name, and project name, if applicable
2) The fields you'd like to include in the back-up (i.e. Molecule Name, MOL structure, Batch Name, Batch Notes)
3) If protocol data is to be included, list the protocol names