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Administrator You may concatenate variables, and variables and literals together in CAL commands. You must add both a leading and trailing dollar sign to the variable name. For example: MSG$V2$$V1$ Displays a message box with the value of V2 immediately followed by the value of V1. Most commands for manipulating variables take an optional variable number as the first argument. If the number is omitted, it is assumed to be 1. SETVAL puts the specified text into a variable. READVAL reads the contents of a text file into a variable. WRITEVAL copies the contents of a variable to a file. INPUT displays a text input dialog, accepts data from the user and stores it in a variable. An optional prompt string is displayed in the box when it appears. PASSWORD is the same as INPUT, but displays all characters as asterisks. GETDATA retrieves the contents of a form box (as long as it is not a structure) into a variable; see above for how to identify a box. PUTDATA copies specified text into a form box. Form names are case-sensitive. Be sure to use the same case as the form box name into which you want to store data. APPEND determines whether data in a storage location is kept if other data is being moved there. This setting is now also consulted when you do a File Export to SD or delimited text file. APPEND ON causes any subsequent data movements to append new data to old; APPEND OFF causes old data to be overwritten. This applies to all variable commands except PUTDATA. The default at program startup is APPEND OFF. APPENDVAL is a shortcut designed to make it easier to build string values. It is the same as setting APPEND ON, doing a SETVAL, and then restoring APPEND to its original state. TIP: The difference between APPEND ON and APPENDVAL is that APPENDVAL does not add a carriage return to the string being appended, whereas APPEND ON does. If you want to insert a carriage return at the end of the string, use APPEND ON. INCREMENT adds 1 to the value of a variable. Use INCREMENT in loops. DECREMENT subtracts 1 from the value of a variable. Use DECREMENT in loops. LET allows you to perform mathematical operations on variables that contain integer or realnumber values. Only one operator per line is supported. It recognizes the following operators: • + for addition • - for subtraction • * for multiplication • / for division SUBSTR extracts a substring from a variable. The extracted substring extends from a specified character to the end of the string, or from one specified character to another. The table below shows examples of Variable Commands: Command SETVAL "some text" SETVAL 2 "other text" READVAL 9 tmpdata.txt Action store text in V1 store text in V2 read text from file into V9 698• CAL Commands CambridgeSoft Variable Commands
APPEND ON WRITEVAL output.txt SETVAL 2 "append me" APPEND OFF INPUT 2 "enter new data" GETDATA 3 molname PUTDATA molname ″benzene″ Environment Variables $INDEX $RECNO $NUM_RECS $DTBA_NAME_LONG $DTBA_NAME_SHORT $FORM_NAME_LONG $FORM_NAME_SHORT $CFW_DIR $FORM_DIR turn on append mode append contents of V1 to file append text to contents of V2 turn off append mode prompt and get user input to V2 copy data from molname box to V3 store given string in molname box LET 3 $V1 + $V4 sets V3 equal to the value stored in V1 plus the value stored in V4 SUBSTR 2 abcdef 3 5 stores cde in V2 $SYSTEM_DIR NOTE: To view a complete list of variables, click Help on the Enter Cal Command dialog box. ChemFinder provides several variables to allow you to retrieve information about the current ChemFinder environment. They cannot be set directly, but are modified as a consequence of other commands. For example, the menu command: Record Next increments the current RECNO by 1. The table below shows examples of Environment Variables: Command SETVAL 1 $RECNO SETVAL V1 $NUM_RECS SETVAL V1 $DTBA_NAME_ LONG SETVAL V1 $FORM_NAME_ SHORT SETVAL V1 $SYSTEM_DIR Action V1 now equals the number of the current record V1 now equals total number of records in the current list V1 now equals, for example “c:\chemfinder\mydb.md b” V1 now equals, for example “mydb” V1 now equals, for example, “c:\chemfndr\system” Appendices ChemOffice 2005/Appendix CAL Commands • 699 Environment Variables
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ChemOffice.Com ® ChemOffice ® Che
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License Information ChemOffice, Che
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· Licensed users of ChemOffice Ent
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computer, except as provided below.
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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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Administrator In addition to browsi
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Administrator Microsoft®Windows®
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Administrator Truncated-Newton-Raph
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Administrator the activation each t
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Administrator The following table d
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Administrator • Stereo Pairs—A
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Administrator • Bond Angles—Dis
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Administrator The Building Toolbar
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Administrator The Calculation Toolb
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Administrator 1. Right-click in the
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Administrator • In the Model Sett
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Administrator modes and color setti
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Administrator 26 •Chem3D Basics C
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Administrator 2. Click the ChemDraw
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3. Move the pointer over the C-C bo
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Administrator Add serial numbers an
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Administrator 5. Press the Enter ke
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. Administrator b. From the Structu
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Administrator In the Measurements t
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Administrator Tutorial 7: Docking M
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Administrator To save the iteration
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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 When sizing by partia
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Surface Type Description Surface Ty
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Administrator 2. Adjust the slider
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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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Molecular Design Limited MolFile (.
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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 • A single point ca
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Administrator constant), while θ 0
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Administrator The van der Waals int
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the same wave function and a consta
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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 Chemical symbol ++ ba
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Administrator 4. Click Run. A new m
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Administrator Minimizing Energy Min
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Administrator criteria, to optimize
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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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The following table contains the ke
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Administrator 3. Click in the model
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Keyword Description 7. On the Prope
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Administrator Hyperfine Coupling Co
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Administrator 194•MOPAC Computati
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Administrator If you want to … re
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Administrator In the Results In tex
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Administrator Repeating a Gaussian
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Administrator To specify the calcul
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Property Description Property Descr
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Property Description Error Message
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Administrator Property Electronic E
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Administrator • Server—limits t
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Administrator To perform property c
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The Step 4 of 4 dialog box appears.
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Administrator • From the ChemOffi
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Administrator 220•Introduction Ca
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. The components of the ChemFinder
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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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. In this tutorial, you learn to cr
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A selected data box is designated b
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Administrator The database opens, a
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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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• From the Record menu, choose Fi
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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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Administrator • In the new dialog
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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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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 In addition, this gui
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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 • Right-click any b
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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 • 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 In some configuration
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Administrator 452• Changes and Au
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Administrator Query Text Field The
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Administrator 2. Select Remove Prop
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Administrator Searching For ... Ret
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Administrator See the following top
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Administrator 3. If necessary, clic
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compute the checksum for the upload
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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 contained box accordi
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Administrator 506• Managing Secti
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The Section Type Configuration dial
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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 The Field Properties
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Administrator reactants and product
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Managing Search Fields Administrato
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4. Enter a name for the field and s
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Administrator To access the Add-In
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Creating a New Collection Type The
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Administrator 5. Click the Add>> bu
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Administrator Adding a Collection L
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Administrator Chemical Structure Se
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Administrator To add states to a co
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• Removing a Transition Listener
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Administrator • Unlocked Contents
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Administrator If the user wants to
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A new Transition Listener appears,
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Administrator To view the export te
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Administrator To edit this data, 1.
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Administrator Setting the Region fo
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To change the Transition Security P
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Administrator 596• Managing E-Not
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Administrator Section Listeners E-N
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Administrator 604 • CambridgeSoft
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Administrator Accessing the Online
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Administrator To find a structure t
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Administrator The CS ChemOffice SDK
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Administrator Troubleshooting This
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CS ChemOffice Software Suites ChemO
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DESKTOP CS E-Notebook Electronic Jo
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DESKTOP CS ChemDraw Chemical Struct
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DESKTOP CS Chem3D Molecular Modelin
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DESKTOP CS ChemFinder Searching and
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DESKTOP CS ChemInfo Reference and C
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ENTERPRISE ChemOffice WebServer Ent
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ENTERPRISE Oracle Cartridge Enterpr
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KNOWLEDGE E-Notebook Enterprise Des
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KNOWLEDGE Document Manager Desktop
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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
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RESEARCH & BioSAR Browser Biologica
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CHEMICAL ChemACX Database Available
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CHEMICAL The Merck Index Chemistry
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CHEMICAL Chemical Databases Referen
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CONSULTING & Consulting & Services
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CS Software Problem Report For fast
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