Percepta: Batch Calculations in Spreadsheet mode

Description
Percepta can calculate properties for multiple compounds in one run, which is useful for libraries, series, or structure sets. Correct input formatting is required to ensure all structures are processed.

Note, this mode is limited to 999 structures.

Solution

• Prepare input structures:
  • Use SMILES, SDF, or another supported multi‑structure format.
• Open Percepta, create a New Project and Select Spreadsheet mode.
• Import the structures from the prepared file.
• Configure calculation options:
  • Select which properties to calculate.
  • Enable/disable additional descriptors or endpoints as needed.
• Run the calculation.
• After completion:
  • Save the results to CSV, Excel or SDF as required.
  • Check for any compounds flagged as outside applicability domain or with warnings.
• Use the resulting file in downstream analysis or reporting tools.