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Creating WPI structures

To create a structure for searching in the WPI databases:

  1. Create a structure in the Structure Drawing window and save it as a standard structure.  The .str extension is automatically applied, e.g., pyraz.str.

  2. Open the standard structure in the Structure Drawing window. In the Open Query dialog box click WPI under Convert to and click Open. The structure is displayed in the Structure Drawing window and is identified as a WPI structure, e.g., pyraz.str *WPI.*   

  3. To insert superatoms into a WPI structure, select Ring Superatoms, Chain Superatoms, or Other Superatoms from the Draw menu and make your selections.

To include non-structural codes and sugar codes for your WPI Fragmentation code strategy:

  1. Select Include WPI Other Code Concepts from the Query menu.

  2. Select the codes you want by clicking Select Codes, then on the appropriate descriptor(s) from the menus.  Selected codes appear in the lower window, with the definitions in the upper window.  To combine codes using Boolean AND or OR, click on the menu heading to toggle between them.  Use Delete Last or Delete All to erase your selection.
  3. Select Leave OCC or minimize the OCC window to return to the main STN Express menu.  If you have not yet drawn your structure, you can do it now; the selected non-structural codes will remain active.  When you have drawn and saved your structure, leave structure drawing and return to the main STN Express menus.  

To generate WPI fragmentation code strategy from your structure, select Generate WPI Strategy from the Query main menu.

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