Chem3D 8.0 Manual - CambridgeSoft

The Select Descriptors dialog box appears:Administrator9. Click Select Descriptors.10. In the Select Descriptors dialog box, select theappropriate descriptors.For more information on using the SelectDescriptors dialog box, see “SelectingChemSAR/Excel Descriptors” on page 198.11. Click Finish.The calculations are performed and the resultsappear in the worksheet.SelectingChemSAR/ExcelDescriptorsThe Select Descriptors dialog box allows you tospecify which physical properties to calculate foryour worksheet. Properties are calculated for entiremolecules. If you want to calculate the properties ofa molecule fragment, you must add that fragment toyour worksheet.To select descriptors:1. From the ChemOffice menu, point toChemSAR, then choose Select Descriptors, orclick the Select descriptors icon .2. Select the calculation type from the Classdrop-down list.3. Select the computational model from the Serverdrop-down list.4. Use the Cost and Accuracy sliders to set theappropriate ratio.The greater the cost number, the greater thetime it takes for the calculation.The greater the accuracy number, the greater theaccuracy of method used to perform thecalculations.5. Select the properties to calculate and click Add.6. To delete a property from the list, clickRemove.7. To view the calculation method of a property,select it and click Parameters.8. Click OK.The calculations are performed.Adding Calculations toan Existing WorksheetWhen you add structures to a worksheet that alreadyhas calculated properties, you can calculate theproperties for only the added structures withoutrecalculating the entire worksheet.198 • Chapter 16: ChemSAR/Excel CambridgeSoftSelecting ChemSAR/Excel Descriptors