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src/p/e/PEATDB-2.3/PEATDB/scripts/PEAT_SACalc.py   PEATDB(Download)
        if pka == True:
            #dpKa calculations
            pdTool.runScan(mCollection, verbose=True)
            pdTool.dataDirectory.scanResults.addColumn(names, index=0)
            pdTool.dataDirectory.scanResults.setColumnHeader(0, 'Name')