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Administrator Adding a Reaction Template to the Reaction Worksheet To add a reaction template to your worksheet: if you... have a reaction saved as a ChemDraw file do not have a saved reaction file then... 1. Click the Load Molecule icon on the ChemOffice toolbar or select Load from the Molecule submenu of the ChemOffice menu. 2. Browse to the location of the file and click Open. The reaction appears in the A1 cell of the Reactions worksheet. 1. Double-click the cell on the “Reactions” worksheet labeled: Reaction - doubleclick to edit. 2. Click Yes in the dialog box that asks if you want to add a molecule to the worksheet. ChemDraw opens. 3. Draw a reaction. 4. When you are finished, choose Close and Return to New Molecule from the ChemDraw File menu. The reaction appears in the A1 cell of the Reactions worksheet. TIP: The cell will display “Structure 1”. You can display or hide the reaction at any time with the Show Picture and Hide Picture icons. You can edit the reaction in ChemDraw at any time by double-clicking the cell that contains the reaction template. You must double-click the cell, not the picture. (That will open Excel’s “Format Picture” dialog box.) Hide the picture, or click near the edge of the cell, to avoid clicking the picture. CAUTION Do not add more than one reaction to a reaction template. If you want to start a new combinatorial experiment, save your workbook and open a new one. Processing the Reaction Template CombiChem analyzes your reaction and creates a worksheet for each generic reactant (reactant containing R-groups) in the template. To create Reactant worksheets: • On the CombiChem submenu of the ChemOffice menu click Make Reactant Worksheets. New worksheets are added to your reaction workbook. The Reactant worksheets are named Reactant1, Reactant2, and so on, up to the number of initial generic reactants in your reaction. If your reaction is a multi-step reaction, intermediates (products of a prior step in the reaction) are not included. When you create worksheets, note the following: • If you edit the reaction template by double-clicking on the structure in Excel, it is not automatically reprocessed. You must repeat the Make reactant worksheets step after editing your template. 364• CombiChem/Excel CambridgeSoft Working with CombiChem/Excel
• If you process a reaction template and there are already Reactant sheets in the workbook, a message appears asking if you want to delete the existing sheets. If you want to… replace the previous worksheet(s) preserve the previous worksheet(s) then… Click Yes 1. Click No 2. From the File menu, select Save As and save the workbook under another name. 3. Process the reaction template Working with Reactant Lists After you process a reaction template, the reactant worksheets have the generic reactants at the top, one per worksheet. These worksheets hold your reactant lists. Reactant lists contain the building blocks from which you create a product library. The source of these lists can be a ChemFinder database or any data source in your institution capable of exporting MDL SDFiles. When CombiChem processes the reaction template, it creates query structures. These structures are set up with all the proper parameters to perform a general search on any structuresearchable database. Searching Databases To search a database: 1. On the CombiChem submenu click Search for Reactants. A dialog box appears asking if you want to search in ChemFinder or search directly. 2. Select the appropriate choice. NOTE: If you are searching an SD format datafile, select “Search Directly”. 3. Use the Browse button, or type in the full-path name of the database file you wish to search. Click Go. If you selected “Search Directly”, the hit list is imported into the worksheet. If you selected “Search in ChemFinder”, ChemFinder displays the hit list in the selected database. You can work in ChemFinder to refine the list by modifying the search conditions and repeating the search and using Omit Record if you like. When the list contains the reactants you want to import, return to Excel and use Import Current ChemFinder Hitlist on the CombiChem menu to import the list. You can also copy and paste the query structure into ChemFinder to perform a search. 1. Select the cell containing the structure. 2. Click the Copy Molecule icon on the ChemOffice toolbar. 3. Open a ChemFinder database, click the Search Query icon, and select Paste from the Edit or Right-click menu. 4. After performing the search, use Import Current ChemFinder Hitlist on the CombiChem menu, or the import hitlist icon on the ChemOffice toolbar , to import the list. CombiChem ChemOffice 2005/CombiChem CombiChem/Excel • 365 Working with CombiChem/Excel
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A Guide to CambridgeSoft Manuals An
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Chapter 31: Changes and Audit Trail
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Administrator Tutorial 7: Docking M
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Administrator Specifying Properties
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Administrator Reaction Center . . .
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CONSULTING & Consulting & Services
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CS Software Problem Report For fast
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