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Administrator Specifying Properties to Compute. . . . . . . . . . . 202 Specifying the General Settings . . . . . . . . . . . . . 203 Saving Customized Job Descriptions . . . . . . . . . . 203 Running a GAMESS Job . . . . . . . . . . . . . . . . . . . . 203 Repeating a GAMESS Job . . . . . . . . . . . . . . . . . . . 204 Chapter 13: SAR Descriptors Chem3D Property Broker . . . . . . . . . . . . . . . . . . . 205 ChemProp Std Server. . . . . . . . . . . . . . . . . . . . . . . 205 ChemProp Pro Server . . . . . . . . . . . . . . . . . . . . . . 207 Limitations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 208 Error Messages . . . . . . . . . . . . . . . . . . . . . . . . . . . 208 MM2 Server. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 208 MOPAC Server . . . . . . . . . . . . . . . . . . . . . . . . . . . . 209 GAMESS Server . . . . . . . . . . . . . . . . . . . . . . . . . . . 210 Chapter 14: SAR Descriptor Computations Selecting Properties To Compute . . . . . . . . . . . . . 211 Sorting Properties . . . . . . . . . . . . . . . . . . . . . . . . . 211 Removing Selected Properties . . . . . . . . . . . . . . 211 Property Filters . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 211 Setting Parameters . . . . . . . . . . . . . . . . . . . . . . . . . . 212 Results. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 212 Chapter 15: ChemSAR/Excel Configuring ChemSAR/Excel. . . . . . . . . . . . . . . . 213 The ChemSAR/Excel Wizard . . . . . . . . . . . . . . . . 213 Selecting ChemSAR/Excel Descriptors . . . . . . . 216 Adding Calculations to an Existing Worksheet . 216 Customizing Calculations . . . . . . . . . . . . . . . . . . . . 217 Calculating Statistical Properties . . . . . . . . . . . . . . 217 Descriptive Statistics. . . . . . . . . . . . . . . . . . . . . . . 217 Correlation Matrix . . . . . . . . . . . . . . . . . . . . . . . . 218 Rune Plots. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 218 ChemFinder Introduction What’s New in ChemFinder 9? . . . . . . . . . . . . . . . 219 Chapter 16: ChemFinder Basics The ChemFinder GUI. . . . . . . . . . . . . . . . . . . . . . . 221 The ChemFinder Toolbars . . . . . . . . . . . . . . . . . 224 Main Toolbar. . . . . . . . . . . . . . . . . . . . . . . . . . . 224 Form Toolbar . . . . . . . . . . . . . . . . . . . . . . . . . . 224 Search Toolbar . . . . . . . . . . . . . . . . . . . . . . . . . 225 Record Toolbar . . . . . . . . . . . . . . . . . . . . . . . . 225 Text Toolbar. . . . . . . . . . . . . . . . . . . . . . . . . . . 225 The Status Bar . . . . . . . . . . . . . . . . . . . . . . . . . . . 225 BioViz . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 226 Opening ChemFinder . . . . . . . . . . . . . . . . . . . . . . 226 Using ChemFinder with Databases . . . . . . . . . . 226 The Database Model . . . . . . . . . . . . . . . . . . . . . . 227 Understanding Forms and Databases . . . . . . . 228 Chapter 17: ChemFinder Tutorials Tutorial 1: Creating Forms . . . . . . . . . . . . . . . . . . 229 Creating Data Boxes . . . . . . . . . . . . . . . . . . . . . . 230 Editing Data Boxes . . . . . . . . . . . . . . . . . . . . . . . 231 Creating and Saving a Form. . . . . . . . . . . . . . . . 232 Tutorial 2: Opening a Database . . . . . . . . . . . . . . 233 Connecting a Database to a Form . . . . . . . . . . 233 Assigning Fields to Data Boxes. . . . . . . . . . . . . 234 Tutorial 3: Creating Your Own Database. . . . . . 235 Adding Records . . . . . . . . . . . . . . . . . . . . . . . . . . 236 Tutorial 4: Searching a Database . . . . . . . . . . . . . 237 Opening the Demo Database . . . . . . . . . . . . . . 238 Text Searching. . . . . . . . . . . . . . . . . . . . . . . . . . . . 239 Formula Searching. . . . . . . . . . . . . . . . . . . . . . 239 Name Searching . . . . . . . . . . . . . . . . . . . . . . . . 241 Numerical Searching . . . . . . . . . . . . . . . . . . . . . . 241 Substructure Searching . . . . . . . . . . . . . . . . . . . 242 Combined Searching . . . . . . . . . . . . . . . . . . . . . . 243 Tutorial 5: Reaction Queries . . . . . . . . . . . . . . . . . 243 Searching by Reaction Type . . . . . . . . . . . . . . . . 245 Search Over List. . . . . . . . . . . . . . . . . . . . . . . . . . 245 Tutorial 6: Using BioViz . . . . . . . . . . . . . . . . . . . . 246 Tutorial 7: Working with Subforms. . . . . . . . . . . 248 Creating a Subform . . . . . . . . . . . . . . . . . . . . . . . 248 Chapter 18: Creating and Editing Forms Selecting a Database . . . . . . . . . . . . . . . . . . . . . . . . 251 Opening an Existing Chemical Database . . . . 251 Selecting the Data to Display. . . . . . . . . . . . . . . 252 Opening a Secured MS Access Database . . . . 253 Creating a Database. . . . . . . . . . . . . . . . . . . . . . . 253 Creating Forms Automatically . . . . . . . . . . . . . . . 254 CambridgeSoft
Saving a Form. . . . . . . . . . . . . . . . . . . . . . . . . . . . 255 Creating Forms Manually. . . . . . . . . . . . . . . . . . . . 256 Creating Boxes . . . . . . . . . . . . . . . . . . . . . . . . . . . 256 Creating Frames . . . . . . . . . . . . . . . . . . . . . . . . . . 257 Creating Boxes with Frames . . . . . . . . . . . . . . . 257 Automatic Labels . . . . . . . . . . . . . . . . . . . . . . . 258 Adding Plain Text . . . . . . . . . . . . . . . . . . . . . . . . 258 Adding a Button. . . . . . . . . . . . . . . . . . . . . . . . . . 259 Adding a Checkbox . . . . . . . . . . . . . . . . . . . . . . . 259 Adding Pictures . . . . . . . . . . . . . . . . . . . . . . . . . . 259 Creating and Editing Tabs . . . . . . . . . . . . . . . . . 260 Creating Forms with the Database Tree. . . . . . . 260 Setting Box Properties . . . . . . . . . . . . . . . . . . . . . . 261 Setting Data Box Styles. . . . . . . . . . . . . . . . . . . . 261 Viewing Structures. . . . . . . . . . . . . . . . . . . . . . . . 262 Viewing Structures in Chem3D Format . . . 263 Setting Fixed and Live Data. . . . . . . . . . . . . . . . 263 Adding a Data Box Menu. . . . . . . . . . . . . . . . . . 264 Adding Scroll Bars . . . . . . . . . . . . . . . . . . . . . . . . 264 Hiding Data Boxes . . . . . . . . . . . . . . . . . . . . . . . 265 Customizing Text. . . . . . . . . . . . . . . . . . . . . . . . . 265 Customizing Fonts . . . . . . . . . . . . . . . . . . . . . 265 Customizing Numbers . . . . . . . . . . . . . . . . . . 266 Setting Color . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 266 Editing Forms . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 267 Resizing Objects. . . . . . . . . . . . . . . . . . . . . . . . . . 268 Deleting Objects . . . . . . . . . . . . . . . . . . . . . . . . . 269 Reversing and Restoring Changes . . . . . . . . . . 269 Ordering Objects . . . . . . . . . . . . . . . . . . . . . . . . . 269 Aligning and Distributing Objects . . . . . . . . . . 269 Changing the Layout of an Existing Form. . . . . 270 Securing Forms . . . . . . . . . . . . . . . . . . . . . . . . . . . . 271 Setting Security Options. . . . . . . . . . . . . . . . . . . 272 Disabling Security . . . . . . . . . . . . . . . . . . . . . . . . 275 Overriding Security . . . . . . . . . . . . . . . . . . . . . . . 276 Chapter 19: Relational Data and Subforms Accessing Relational Data Using Subforms . . . 277 Creating a Subform. . . . . . . . . . . . . . . . . . . . . . . . . 277 Changing the Layout of an Existing Subform. . 279 Working with Subforms. . . . . . . . . . . . . . . . . . . . . 280 Searching a Subform . . . . . . . . . . . . . . . . . . . . . . 280 Viewing Subform Data in a Table . . . . . . . . . . . 280 Using Scripts in Subforms . . . . . . . . . . . . . . . . . 281 Chapter 20: Working with Data Opening Databases . . . . . . . . . . . . . . . . . . . . . . . . . 283 Read-Only Access . . . . . . . . . . . . . . . . . . . . . . . . . 283 Multi-user Access . . . . . . . . . . . . . . . . . . . . . . . . . 283 Secured Access . . . . . . . . . . . . . . . . . . . . . . . . . . . 284 Browsing Databases. . . . . . . . . . . . . . . . . . . . . . . . . 285 The Data Table . . . . . . . . . . . . . . . . . . . . . . . . . . . 285 R-Group Tables . . . . . . . . . . . . . . . . . . . . . . . . 286 Creating a Database . . . . . . . . . . . . . . . . . . . . . . . . . 287 Creating Tables . . . . . . . . . . . . . . . . . . . . . . . . . . . 288 Deleting Tables . . . . . . . . . . . . . . . . . . . . . . . . . . . 288 Attaching Tables from Other Applications . . . 289 Attaching Files from a File-Based Database 289 Attaching Files from a Non File-Based Database . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 289 Creating Fields. . . . . . . . . . . . . . . . . . . . . . . . . . . . 290 Deleting Fields. . . . . . . . . . . . . . . . . . . . . . . . . . . . 292 Adding Multiple Structures. . . . . . . . . . . . . . . . . 292 Adding Structures to Non-Chemical Databases . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 293 Backing up Databases . . . . . . . . . . . . . . . . . . . . . 293 Moving Databases. . . . . . . . . . . . . . . . . . . . . . . . . 293 Creating a Portal Database . . . . . . . . . . . . . . . . . . . 293 Entering Data into a Database . . . . . . . . . . . . . . . 294 Clearing the Form. . . . . . . . . . . . . . . . . . . . . . . . . 294 Adding New Data. . . . . . . . . . . . . . . . . . . . . . . . . 294 Committing the New Data . . . . . . . . . . . . . . . . . 295 Duplicating Records . . . . . . . . . . . . . . . . . . . . . . . 295 Undoing Data Entry. . . . . . . . . . . . . . . . . . . . . . . 295 Editing Data . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 295 Sorting Fields. . . . . . . . . . . . . . . . . . . . . . . . . . . 296 Sorting from the Data Table . . . . . . . . . . . . . 296 Sorting in Reverse Order . . . . . . . . . . . . . . . . 296 Sorting Languages Other Than English . . . . 296 Resetting the Database . . . . . . . . . . . . . . . . . . 297 Editing Structures . . . . . . . . . . . . . . . . . . . . . . . . . 297 Working with Structures Using ChemDraw 297 Viewing Models using Chem3D . . . . . . . . . . 298 Styled Text . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 299 ChemOffice 2005
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Page 10 and 11: Q: IS IT OK TO COPY MY COLLEAGUE’
Page 12 and 13: A Guide to CambridgeSoft Manuals An
Page 14 and 15: Chapter 31: Changes and Audit Trail
Page 16 and 17: Administrator Tutorial 7: Docking M
Page 18 and 19: Administrator Connection Table . .
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Administrator Determine the raw spi
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Administrator atoms are relatively
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Administrator The following table d
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Administrator When Correct Atom Typ
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Administrator To use the same text
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Administrator Example 2. Building a
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Administrator copied into blank tab
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Administrator 3. Type the atom type
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Administrator Clean Up Structure or
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Setting Serial Numbers this step, y
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Administrator Refining a Model Afte
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Administrator Selecting Multiple At
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Administrator New in Chem3D version
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Administrator Dragging moves atoms
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Administrator 3. Hold down the Shif
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To position a plane in your model p
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Administrator • Second Positioned
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Administrator For example, consider
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Administrator Depth Fading3D enhanc
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Administrator • From the Computat
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Surface Type Description Surface Ty
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Administrator 2. Adjust the slider
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Administrator Density surface is ca
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Administrator 100•Displaying Mode
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Administrator If you want to displa
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Administrator Example: To examine t
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Administrator Chem3D provides two o
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Administrator change a property. By
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Administrator To add to a group: 1.
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To stop spinning: • On the Movie
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Administrator EPS The PostScript fi
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Administrator 7. Leave the last lin
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Administrator 124•Printing and Ex
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Administrator • Semiempirical Ext
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Method Type Advantages Disadvantage
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Administrator • Molecular mechani
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Administrator constant), while θ 0
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Administrator The van der Waals int
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Administrator 6. The modified value
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Administrator A variety of other ba
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Administrator Molecular wave functi
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Administrator activation barriers.
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3. From the Calculations menu, poin
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Administrator Intermediate status m
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Administrator staggered form. The m
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Administrator During dragging, the
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If you want to … Then Click … A
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Compute Properties The Compute Prop
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Administrator C(2)-C(3)-C(4) bond a
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Administrator The procedures assume
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Administrator improvements in each
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Administrator • Overall errors in
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Administrator The following table c
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Administrator TRIPLET QUARTET QUINT
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Administrator 4. Click Run. A new m
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Administrator Minimizing Energy Min
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Administrator 6. Hold down the S ke
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Administrator Dipole Moment The dip
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Administrator Molecular Surfaces Mo
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Keyword Description 7. On the Prope
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Property Description Error Message
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Administrator Screen Element Table
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Administrator • From the View men
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Administrator A form displays data
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A selected data box is designated b
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9. Click the Form tab. There should
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to see some of the information avai
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Administrator The Table view appear
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+ The ISICCR database opens in Chem
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Administrator To search over a list
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When you release the mouse button,
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Administrator 250•ChemFinder Tuto
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The Open dialog box appears. To cho
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A data source tree appears, contain
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ChemFinder saves the form with a .c
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The framed data box is labeled. NOT
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Administrator To save a metafile fr
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Administrator • Rich Text—displ
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Administrator Adding a Data Box Men
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Administrator Customizing Numbers U
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Administrator When the selection to
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To line up objects on a form: Admin
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Administrator to those usernames. M
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Administrator • Take the appropri
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To disable security and reset defau
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To search: Administrator 8. Take th
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Administrator 282•Relational Data
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Administrator The following table s
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1. Click one of the column headers
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Administrator Creating Tables There
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Creating Fields Administrator 4. Fr
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The name of the new field appears i
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Administrator ChemFinder creates a
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Administrator atoms contained in th
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Administrator • If you are editin
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Administrator The record is permane
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Administrator The plot appears in a
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Administrator Context menu options
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Administrator In the bottom diagram
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Administrator 308•Visualizing Dat
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The general procedure for importing
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Administrator Using Log Files Durin
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Administrator d. The input file has
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Administrator Export to SDFile When
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Administrator benz OR *bromo* Benze
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Search Type Administrator Normal Se
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Administrator The hit list will inc
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Administrator as part of the data a
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Administrator • Setting the searc
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If you want to Then click Administr
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Administrator ChemFinder searches o
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Administrator • With Stereo Cente
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Administrator Managing Queries Chem
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To reset searches to the full datab
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Administrator To create the hitlist
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Administrator Using ChemDraw's Atom
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Administrator With reaction centers
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To set the options for what ChemFin
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Administrator Creating a Script To
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Administrator rather difficult, but
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Administrator 352•Customizing Che
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Administrator Opening an Oracle Dat
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Administrator • Restore Previous
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Administrator 6. Set other options
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Administrator 360•ChemFinder/Orac
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To activate CombiChem/Excel: The Co
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Administrator Adding a Reaction Tem
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Administrator Reactant List Format
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Administrator • You can configure
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An analysis of the reaction steps a
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Administrator ChemFinder/Office tit
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Administrator For more information
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Administrator The Open Chemical Str
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Administrator 3. From the Molecules
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Administrator To use the Search Opt
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Changing the Chem- Finder/Office Pr
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Administrator • Enhanced table of
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Administrator 388• Introducing E-
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Administrator You can organize coll
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Creating a Page or Experiment Admin
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Administrator Working with the User
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Administrator Showing and Hiding Co
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Administrator If your system config
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Administrator Your system configura
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Administrator Working with Template
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Administrator Desired Result Change
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Administrator To export to MS Word:
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Administrator 410• E-Notebook Use
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Administrator NO 2 NO 2 Me Me HC(OE
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Administrator • Top of Arrow as R
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Administrator • Equivalents - the
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The example below shows the Prepara
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Administrator Ethanol was selected,
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Administrator Type in the AutoText
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Adding Properties to Property Lists
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Type of Measurement Permitted Units
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3. Enter the URL and click OK. Work
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Administrator A new Ancillary Data
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Administrator Replacing a Spectrum
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The row is removed from the Table.
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Administrator you enter an invalid
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Administrator 4. The spreadsheet ap
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5. Click the section menu icon. The
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Administrator Printing Sections You
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Administrator Clicking the Changes
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. Administrator The version of the
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Administrator In some configuration
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Administrator 452• Changes and Au
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Administrator 2. If no form appears
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Administrator Query Text Field The
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Administrator • Browse to the roo
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Administrator 2. Select Remove Prop
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Administrator Advanced Text Searchi
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For example, the following searches
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Administrator Searching For ... Ret
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3. Click the Search In... checkbox
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Administrator The Collection Tree a
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2. Select Session Manager.... The S
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Administrator A new section type ap
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Administrator 3. If necessary, clic
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compute the checksum for the upload
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Administrator 4. A new Section List
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Administrator Managing the Audit Se
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Administrator The field appears in
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A menu appears. 2. Select Box Prope
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Showing the Name of a Box To show t
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Administrator Several fields types
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Administrator • Default Font - yo
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Administrator Example 1 In this exa
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Administrator See the following top
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Administrator Associating a list of
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Administrator • Username - An opt
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Administrator To add a property lis
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Administrator from the Property dro
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Administrator The Field Properties
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Administrator In the query table fi
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Administrator xxxviii• CambridgeS
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CAMBRIDGESOFT ChemOffice Desktop to
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Page 782 and 783:
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Page 784 and 785:
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KNOWLEDGE 21CFR11 Compliance Electr
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RESEARCH & Registration System Chem
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RESEARCH & Inventory Manager Chemic
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RESEARCH & CombiChem Enterprise Des
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RESEARCH & BioAssay HTS Biological
Page 810 and 811:
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CHEMICAL ChemACX Database Available
Page 814 and 815:
CHEMICAL The Merck Index Chemistry
Page 816 and 817:
CHEMICAL Chemical Databases Referen
Page 818 and 819:
CONSULTING & Consulting & Services
Page 821:
CS Software Problem Report For fast
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