xvmerlin is an XView interface to Daylight Databases which have been loaded into Merlin Pools. Day 2 will describe the administration of Merlin Pools. For today, databases have already been loaded for you. One difficulty when first trying to use xvmerlin, is proper usage of the three mouse buttons. By default the right mouse button enables you to see and select from popup menus. The left mouse button allows for selections from popup windows and to activate popup windows. The middle mouse button will display the full data tree for a given structure.
xvmerlin(on Sun/Linux systems) or
xvmerlin4d(on SGI systems) to start merlin client . With the right mouse button select
Open Databasedrag mouse to right and select
medchem**database. User is "mug" password is "coffee", server is TBE.
SMILEScolumn and make choose the
Superstructures. Select Search type (try both SMILES and SMARTS), Try Grins utility to draw in a structure or type in SMILES or SMARTS. Select which type of Action, e.g. Make new hitlist. When ready hit
Hitlistmenu from the xvmerlin window, Select
Your results from your search are now stored in a hitlist which you
can recall later. Select
Hitlist with the left mouse
button or select the menu item
Set all hit to return
to searching the whole database.
"Look for"option to find structures embedded with given structure. Try a different Action (e.g. "remove matches from hitlist"). Make a new hitlist by combining the results with the hitlist from your Superstructure search. Select
Hitlistmenu. Your hitlist will now contain all structures which contain the substructure requested in the Superstructure search and those which are not embedded within the structure specified in the Substructure Search step.
SMILEScolumn for a popup window with a larger view of the structures.
Displaymenu in the xvmerlin window and try out the Merlin keypad. Make selections with the left mouse button.