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Structure Drawing

Description

Opens the window Search by Struture Drawing in which Compounds can be searched for, by drawing a complete or partial chemical structure. There is also the possibility to import a drawing, made in other drawing programs.

Purpose: Search Compounds by providing a chemical structure drawing.

Picture: Search by Structure Drawing window. Click on picture to get more info.

Buttons Load/Save

You can import a MOL-file into the drawing-window, or export the current structure into a MOL-file by selecting the appropriate function here.

Yet another possibility to import a drawing is via the clipboard from any drawing program that exports the MDLCT-format into the clipboard. (Press Shift+Insert, or select "Edit => Paste Image" from the Menu)

Button Erase

Click here, to erase the entire drawing, and start from scratch.

Info about Structure

Picture: Structure Info Description

The first field shows, what kind of element (if any) is currently under the mouse-cursor, and determines what happens on a mouse-click.
The second field displays the kind of bond that will be drawn next. You can select this by pressing the keyboard-keys "1", "2" and "3", respectively.
The third field displays which element will be placed on a left mouse-click. Selectable via keyboard are all single-letter elements, plus most of the wildcard elements. (Elements B,C,F,N,O,P,S and wildcards A,E,M,Q,X).
The fourth field just informs about the number of atoms and bonds in the current drawing.

Drawing Canvas

To draw a structure, use the left mouse-button to click at the positions where you want to place atoms. The default atom-type is Carbon, and the default bond-order is single. The geometry of the structure is unimportant with the exception of double bonds that can be cis- or trans-configured.

To stop drawing, click the right mouse-button once.

To edit the structure, use the right mouse-button to click on an atom to change its attributes, or on a bond to change the bond-order. To cycle through the bond-orders (single, double, triple, unspecified, single, ...) you can also use the left mouse-button to click on the bond.

Chain is Chain

This checkbox is selected by default, since it can lead to surprising results, when this box is unchecked. If unchecked, the substructure algorithm allows for alkyl-chains in the drawing to be part of a ring-system.

Exact Structure

Check this box to disable substructure-search.
The default is, to allow additional substituents at all places.

Center Structure

Use this button, to center and simultaneously stretch/shrink the structure to the available drawing-canvas.

Move Structure

Move the entire structure in the indicated direction

Move Left
Move Right
Move Up
Move Down

Shift and left mouse button invokes the continuous function.

Resize structure

Shrink Structure
Enlarge Structure

Shift and left mouse button invokes the continuous function.

Rotate Structure

Rotate Left
Rotate Right

Shift and left mouse button invokes the continuous function.

Eraser

This button works like a switch, click once to activate the eraser-function. Clicking on atoms or bonds will now delete them.
Select this button again, to resume the normal drawing mode.
Activated eraser-function will be indicated by an inverted symbol of this button.