The layout of the MakeReceptor GUI, shown above, is divided into five general areas.
Open molecules from a file.
Opens a recently opened molecule file.
Saves the receptor to a file. The receptor shape must be defined before this option can be used.
Deletes all receptor data and molecules and opens the molecules edit mode.
Extracts the protein structure from the receptor into a molecule file.
Extracts the bound ligand from the receptor into a molecule file.
Extracts the box enclosing the receptor site into a molecule file. The molecule file will have 8 carbon atoms, one at each vertex of the box.
These options all relate to the 3D display window.
Turn on and off display of hydrogens in the 3D window.
Sets the protein display mode.
Sets the ligand display mode.
Sets the box display mode.
Sets the display mode of the outer contour.
Sets the display mode of the inner contour.
Sets the display mode of the constraints.
Disable Hardware Rendering
Disables OpenGL hardware rendering. Useful for Windows machines experiencing driver related 3D graphical issues.
Reports the version of the program.
Opens a browser window to OpenEye’s web documentation.
Workflow Stage Selector
These buttons control the overall workflow to set up a receptor. Most stages of the workflow must be finished before progressing to the next stage. When the next stage of the workflow is available its button will highlight here and the next button (described below) will become available. The workflow for setting up a receptor is described in detail in the setting up a receptor section.
Workflow Stage Controls
The controls for each stage of the workflow setup are located in this area. As your progress through the stages of the setup process, controls for each stage will appear here. The workflow for setting up a receptor is described in detail in the setting up a receptor section.
A 3D display of the current state of the receptor and its associated data.
Next Mode Button
Selects the next stage of the setup receptor workflow once the current stage has been properly setup.