ConQuest Structure Editor
- Structures can be drawn by clicking and dragging the mouse to create bonds. The atom or bond is highlighted (red sphere for atoms, red square for bonds) when the mouse is over it.
- Right clicking the mouse over the highlighted atom or bond allows you to change the bond or atom properties.
- 4 Ring templates are available on the left hand side and other ring sizes can be obtained by clicking on Templates...
- 7 Standard Atom types are available plus the 'Any' atom type. Clicking on the Other button produces a periodic table for choosing other atom types or Multiple atoms.
- 8 Bond types are available, from Single to Quadruple, Aromatic, Polymeric, Delocalised or Pi.
- Atoms and bonds can be easily deleted using the ERASE button.
- Atoms and bonds can be manipulated/moved using the EDIT button.
- Geometric contraints can be defined using the ADD 3D button.
Atom and Bond Types/Properties
A number of atom types are available by clicking on the symbol at the bottom of the screen.
The More... button (or More from the Elements drop down menu -see below) allows other atom options:-
Clicking on the Other Elements... option produces a periodic table.
Whole rows, columns or sets can be chosen by clicking on the yellow boxes, and multiple atoms can be selected by first clicking on the Multi Pick button on the right.
The Groups... button (or Add Group from the right click menu) allows easy drawing of structural groups.
The View... options pops up a box where the actually structure can be viewed and chosen.
Right Clicking the mouse over an ATOM causes a window to pop up which allows various options to be chosen when the mouse is moved over Element, Add Group, Hydrogens, Charge, Number of Bonded Atoms and Cyclicity. This can also be obtained by using the Atoms menu option at the top of the screen.
The window below shows an example of when the mouse is over the Element option.
BOND types can be chosen from the drop down menu:-
Right clicking the mouse over a BOND causes a window to pop up to allow you to change the Type or Cyclicity:-
The Bonds menu option at the top of the screen adds an extra parameter - Exclude. Additional cyclic bonds can be excluded, as well as direct links between selected atoms
4 simple Templates are available on the left hand side.
To see more options then click on the Templates... button, then either choose View... or List.
The List button produces further drop down menu options
The View... option produces another window where the structure of the template can be seen.
Clicking on the RingMaker button produces a window that can be used to construct rings of various sizes and bond types.
Clicking in the drawing area draws the molecule.
Geometric contraints can be defined by first clicking on the 3D menu option or clicking on the button.
This produces a window where you are asked to select atoms from the main draw window (atoms and bonds become highlighted in green) then click on Define to set the constraints, such as distance or angle.
Click on an options button that appears to add the numbers.
The contraints chosen appear in the top right hand corner and an entry appears in the 3D Parameters: box:-
At any time the query can be saved by clicking on the button.
Once the query has been fully set up, click on the button.
The Search Setup box should then appear where filters can be set up before finally searching the database.
Click on one of the buttons below to see the other Build Queries input forms:-