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Administrator For the two compounds above, the Tanimoto coefficient is 17/30, or about 57%. This is not very similar. Although ChemFinder will allow you to specify any Tanimoto value down to 0%, for most cases you will likely be looking for compounds that have Tanimoto coefficients of 90% or higher. Substructure Similarity Unlike full structure similarity, substructure similarity is not commutative: you are comparing a portion of one structure against the entire other structure, and so it does matter which you compare to which. In considering substructure similarity, ChemFinder finds what percentage of descriptors in the query are also present in the target. This value will always be at least as large as the complete-structure Tanimoto coefficient for the same two compounds, and usually it will be larger. The two compounds above are 17/23, or about 74% similar by substructure similarity. For a given coefficient value, a substructure similarity search will always return all of the hits in a full structure similarity search, and will often return additional ones as well. 690• Similarity Rules CambridgeSoft Substructure Similarity
Appendix N: CAL Commands Overview CAL Help ChemFinder Automation Language (CAL) is a set of commands that control many ChemFinder operations. You invoke CAL commands in either of two ways: • Interactively —Type commands and execute them one at a time on a command line. • Scripts—Use ASCII files containing a series of CAL commands to be executed automatically in sequence. Arguments to commands consist of numbers and text strings. You can enter a text string without punctuation unless the argument is not the last one on the command line and contains multiple words or spaces. In this case, you must enclose the argument in quotation marks. New in ChemOffice 2005 Two new features in ChemFinder 9 improve program control in CAL: • IF / ELSE / ENDIF • bidirectional GOTO Previously, a GOTO statement could only jump to a label which had already been encountered while the script was being read, that is, could only jump backwards. This limitation is now removed. GOTO can jump to any label. New Commands: • TO/FROM_SMILES, _CANONICAL • SQL, SQLSELECT (Oracle) • SUBSTR—extracts part of a string from a variable. Information about the CAL command and variables is available in the CAL Scripting Help window. To access CAL Help: 1. From the Scripts menu select Command Line. The Enter Cal Command dialog box appears. 2. In the Enter Cal Command dialog box, click the Help button. The CAL Scripting Help window appears: Menu Commands Menu commands consist of a two-word command from the main menu and in some cases an optional argument. Following are examples of commands: file new edit paste search find record next Appendices ChemOffice 2005/Appendix CAL Commands • 691 CAL Help
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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 • Bond Angles—Dis
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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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Administrator Tutorial 7: Docking M
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Administrator To save the iteration
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Administrator atoms are relatively
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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 Clean Up Structure or
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Administrator New in Chem3D version
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Administrator Dragging moves atoms
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To position a plane in your model p
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3. From the Calculations menu, poin
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Administrator staggered form. The m
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Administrator improvements in each
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Administrator TRIPLET QUARTET QUINT
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Administrator • From the ChemOffi
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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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Administrator Creating Tables There
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Administrator atoms contained in th
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Administrator xxxviii• CambridgeS
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CAMBRIDGESOFT ChemOffice Desktop to
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KNOWLEDGE 21CFR11 Compliance Electr
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RESEARCH & Registration System Chem
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CHEMICAL Chemical Databases Referen
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CS Software Problem Report For fast
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