Add New Molecules

Step 1. Start Upload

• Click the +Molecule/Data button and select Upload file.

• In the upload window, select Add new molecules on the left.

• Choose the file you want to upload.

Supported file formats: SDF, TSV, CSV, CDXML

• CSV / TSV / SDF → Only one file can be uploaded at a time.

• CDXML → Multiple files can be uploaded.

Check the file name and number of files in the upload area, then click Next.

⚠️ Note

• Files larger than 50 MB cannot be uploaded.

• Files containing more than 2,000 molecules cannot be uploaded.

• Different file formats cannot be uploaded at the same time.

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Step 2. Review File Information

⚠️ If you upload a CDXML file, this step will be skipped and you will go directly to the Upload Preview step.

• A preview of the uploaded data will be displayed.

• Select Molecule Name and Structure Columns

  • By default, Name / SMILES columns are recognized automatically.

  • If not recognized, select them manually.

• Match with User Fields

  • Map the file data to provided fields or create new user fields.

  • Data types available: Text / Number / Tag.

After completing the settings, click Next.

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Step 3. Preview Upload Result

• The expected upload results are displayed, including:

  • Total molecules in the file

  • Molecules to be added

  • Molecules to be merged

  • Molecules not added

• To run calculations immediately after upload, check the calculation option.

• Click Update to proceed with the upload.

⚠️ Failed Molecules If some molecules could not be added, a Molecule Addition Failed message will appear. You can download a separate file containing the failed molecules.