Creating Compounds in Bulk

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Beta Feature

Note that the compounds feature is currently in Beta, please reach out to [email protected] for assistance

To create a multiple new compounds in your collection in bulk click the "Register Compound" button in the top right of the compounds view. Then click "Upload from a file"

This opens a dialog for you to upload a .csv or .txt, you can also download the templates to make sure you have the right format (indicated by the green arrow). Once you have your file you can drag and drop it into the window.

Here is an example template for the CSV upload. You should provide a SMILES string for the compound, a name, a reference ID (this could be your own internal numbering system) and a series of labels that are comma separated if you want to label the compounds.

smiles

name

reference_id

labels

C

example-1

1

CC

example-2

2

label-1

CCC

example-3

3

label-1, label-2

Once your file is uploaded you will see a summary of the upload. If there are issues with the compounds the Status column will tell you. Currently you will be notified if you are attempting to register a duplicate or if the SMILES string was invalid.

If the files are valid you will also see that in the status, to complete an upload you must remove all of the compounds with issues such as invalid or duplicate compounds you can do this by selecting the compound by clicking the check box on the row then scrolling to the top and clicking "Remove". Once you have done that you will be able to click "Register" in the bottom left.

Then you will see your compounds in the compound collection, congratulations!