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Administrator Reactant List Format A Reactant sheet with imported data contains the following columns: • Structure • Use (Y/N) NOTE: Other columns may be included, depending on the method used to import the data. Structure Column The Structure column is headed by the generic structure that represents all of the reactants on this sheet. Use the Show Picture/Hide Picture commands to toggle the display. Use (Y/N) CombiChem/Excel adds a “Use (Y/N)” column to your imported data. When you create experiments, you enter Y or N in this field to select whether you want to use that reactant in that experiment. For more information, see “Creating Experiments” below. performing some property calculations on these products, you might decide that 10% of these products are worth synthesizing in the lab. You could then create a new experiment with just those products that the calculations show to be promising. To create a new experiment: 1. On each reactant sheet, select the reactants to use by typing a Y in their “Use(Y/N)” column. Type a N for those reactants you do not wish to use. NOTE: Cells without “n” or “N” default to “Y”. 2. On the CombiChem submenu, point to Experiments then click New. Other Data Other columns contain data from the SDFile or ChemFinder database you imported, such as formula, molecular weight, or Mol_ID. This data is not used by CombiChem. You can delete it if you wish. Creating Experiments A experiment is a library of product molecules, created from the reaction template and the reactant lists you imported or entered manually. You can use CombiChem/Excel to create, or enumerate, multiple experiments per workbook. For example, you can take all the reactants you imported and enumerate an experiment containing all possible combinations of reactants. After A dialog box appears asking if you want to create the experiment with the selected number of reactants. NOTE: Enumeration of a product library may take a long time, especially if there are many reactants or you are using a slower processor. 3. Click Yes when you are satisfied with the number of reactants to process. 366• CombiChem/Excel CambridgeSoft Working with CombiChem/Excel
A file browser appears. CombiChem/Excel saves your enumeration to a database, so that there is no longer any limit on the number of products that can be generated. When the enumeration is done, CombiChem/Excel imports your data to a worksheet. If your experiment exceeds the maximum data memory for an instance of Excel, (typically, more than 8000 products) you are warned and advised to save your workbook in case the import fails. After the experiment is created, several new sheets are added to your workbook: • Experiment Reactant sheets—contain lists of the reactants actually used in the experiment. There will be one Experiment Reactant sheet for each Reactant sheet. • Experiment Product sheet—contains the enumerated products in the experiment. Using the Products Only Option The Experiment Product sheet normally shows the products by displaying the entire reaction. You can elect to generate only products by selecting the Make Products Only option on the Experiments submenu. Working With Experiments After enumerating a experiment, you can do several things with it. For example, you can calculate properties of the products in your experiment using ChemDraw/Excel’s property calculation methods. For more information, see “Using ChemProp Pro Functions” in the ChemDraw User’s Manual. Configuring Plates You can assign your products to product wells and your experiment reactants to reactant block plates with CombiChem/Excel. This is especially useful if you are going to use a robotic synthesizer. You can configure plates of up to 50 rows and 50 columns. To set up assignments: 1. Navigate to an Experiment Reactant or Experiment Product worksheet. 2. On the CombiChem submenu, point to Plates, then click Configure Plates. The Plate Configuration dialog box appears. The numbered buttons represent wells in the product or reactant plates. CombiChem Select the option by clicking it. When you next run a new experiment, the menu option will be checked and the new Experiment Product sheet will have only products, not full reactions. 3. Use the drop-down Configuration of: menu to select Product Plate or Reactant Block Plate. 4. Enter the number of rows and columns. The Plate Configuration dialog box display resets according to the values you enter. ChemOffice 2005/CombiChem CombiChem/Excel • 367 Working with CombiChem/Excel
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Q: IS IT OK TO COPY MY COLLEAGUE’
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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 Connection Table . .
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Administrator Specifying Properties
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Administrator Undoing Changes . . .
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Administrator Chapter 28: Introduci
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Administrator Atom Properties . . .
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Administrator Deleting a Field Type
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Administrator Example 2. . . . . .
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Administrator Reaction Center . . .
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