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Structure Drawing
Follow these steps to create a compound or reaction structure and to search
for records containing the compound or reaction.
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Select Current Chemical Reactions and/or Index Chemicus.
Clear the check boxes of the other citation indexes that appear under the More
Settings section of the page.
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Draw a compound or reaction structure using the Accelrys JDraw applet that we
provide.
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Right-click on your chemical structure to display an atom/bond
contextual
menu in which you can modify
Atom
Properties or
Bond
Properties.
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Select the appropriate options to apply to your chemical structure.
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Select a search mode:
Substructure to find compounds or reactions that contain
what is in the Structure Drawing window.
Exact Match to find compounds or reactions that exactly
match what is in the Structure Drawing window.
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[Optional] Scroll down to the Compound
Data section and/or to the Reaction Data
section to enter chemical text queries.
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Click the Search button to go to the
Reaction Results page or the
Compound Results page.
For practice, try drawing this simple
compound structure query.
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After you click Search, the system takes you to either the Reaction Results
page or the Compound Results page. For example:
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If you only select the Index Chemicus index, the system takes you
directly to the Compound Results page.
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If you select both chemical indexes, but no reaction records are found that
matches your chemical query, the system takes you to the Compound Results page.
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If you select both chemical indexes, and the system finds both reaction and
compound records, the system takes you to the Reaction Results page.
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Search Logic and Rules
The system uses an implicit AND operator when you enter two or more adjacent
chemical terms in the same field or when you initiate a search in which you have
entered chemical terms in multiple search fields. For example:
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Apoptosis AND Antineoplastic finds the same number of
compound records and reaction records as Apoptosis Antineoplastic.
Enclose terms in quotation marks if you wish to search for exact chemical
phrases. For example, enzyme activity retrieves compound
records that contain the phrase "enzyme inhibiting activity" or "enzyme
activity". However, "enzyme activity" only retrieves compound
records that contains the phrase "enzyme activity".
These rules apply to the following chemical text fields.
- Compound Name
- Compound Biol. Act
- Reaction Keyphrases
- Reaction Comments
- Other
Parentheses in Structure Search Queries
You do not have to use parentheses in your search queries. For
example, the following seach queries return the same number of results as
Gly AND asp OR ser NOT val.
- (Gly AND asp OR ser NOT val)
- (Gly AND (asp OR ser) NOT val)
- (Gly AND asp OR (ser NOT val))
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Copying and Pasting Chemical Structures to the Structure Drawing Box
You can copy a chemical structure from the Reaction Results, Compound
Results, and Full Record pages, and then paste the item in the Structure Drawing
box. You can also copy and paste a chemical structure that you created in other
drawing tools, such as Accelrys Draw, ISIS Draw, and ChemDraw.
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Right-click on a structure from a results list to open a contextual menu.
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Select the Copy option.
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Return to the Structure Search page.
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In the Structure Drawing box, right-click to open a contextual menu.
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Select the Paste option. This action copies the structure to the Structure
Drawing box.
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Make any necessary changes to the structure, and then click the Search
button.
Note: You can save all structure searches from the Search
History page and later modify and run them to create new chemical queries.
Note: You cannot copy and paste a chemistry structure that
you created from a previous version of Web of Science.
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