THINK help file

Understanding what is going on

For information about the science behind the calculations being performed see Find-a-Drug web site.

During the calculation the status bar at the bottom of the screen displays the job or set of molecules being processed, the percentage complete and the number of hits. More details about the progress can be obtain by clicking on Job Info on the View menu. In the graphics area the current molecule being processed (if there is one) is displayed.

The server queue program (accessible from the system tray icon) provides a history of the completed jobs. This is also exported to jobs.htm which can be opened using a browser or excel if it is desirable to graph the history.

Changing the Display Style

You can change the display style using the view menu or the pop-up menu which appears when the right mouse button is clicked. The line style is uses the least CPU time but the alternatives are more pretty. These lines show the chemical bonds between the atoms in the molecule. The positions of the atoms can be shown using spheres of varying sizes.

The colours correspond to different elements: cyan is carbon; red is oxygen, blue is nitrogen, yellow is sulphur. Other colours are used for less common elements. You can not change the colours used for different atoms in this version of THINK.