XVMERLIN - XView user interface to Merlin

xmerlin clients are included in the Database Package and the X-clients program. 

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Main Features:

• Structural searching for compounds from THOR databases which contain, substructure, superstructure, similar features to a query compound
• NOTE:  Superstructure searching in merlin means "Structures which contain the query structure"
• Queries can be single compounds, reactions, SMARTS, CHARTS
• String searching for regular expression matching, values in a given range, string pattern matching
• Generate hitlists from queries that can be saved for complex queries, tdt output or table output for printing
• "Save Configuration" for re-use with $HOME/.dy_merlinprofile.opt

 

• The Merlin program has been installed locally.
• A database has been installed and is accessible to the merlin server.
• The Merlin server has been started.
• Local environment variables have been defined (normally DY_ROOT, DY_LICENSEDATA) and LD_LIBRARY_PATH.
• The Daylight Software License is valid for "merlin".
• The read password for the database and server password are known (if any).

Basic Operation:

• Start xvmerlin: xvmerlin (for SGIs use xvmerlin4d)
•  Use mouse selections on the follow Menus

• File Menu

 


 

• DISPLAY MENU

• Hitlist Menu

 
• Data Column Menu

 
 
• Draw Hits & Depict Widget

• Popup Menu

• Searching Menu

Example- Superstructure Search
 
• Barbituric Acid has been found in the medchem95b database, perform a search which will highlight structures in the medchem95b database which contain barbituric acid as a substructure.
 

 
• The SMILES for Barbituric Acid will appearh in the Search panel.  Selecting "Search and Sort" will generate the highlighted hitlist