ConQuest Structure Editor

Features

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:-

More button

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.

Groups Button

The View... options pops up a box where the actually structure can be viewed and chosen.

View Groups Box

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

Templates

Templates 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

Template Lists

The View... option produces another window where the structure of the template can be seen.

Teplate View Box

Clicking on the RingMaker button produces a window that can be used to construct rings of various sizes and bond types.

Ringaker Box

Clicking in the drawing area draws the molecule.

Geometric contraints

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 Search Button 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:-


Combine Queries Manage Hitlist View Results