# The KDrawChem Handbook

Adam
Tenderholt

    atenderholt@users.sourceforge.net

2002
Adam Tenderholt
&FDLNotice;
01/21/2003
0.2

&kdrawchem; is a molecular structure drawing program distributed with &kemistry;

KDE
Kemistry
KDrawChem
Chemistry
Molecular structure

## Introduction

&kdrawchem; is an molecular structure drawing application based on &xdrawchem;. &kdrawchem; supports many features of &xdrawchem; such as various spectroscopy prediction, elemental analysis, and image export (for including in documents). In addition, &kdrawchem; uses &openbabel; for file import/export, as well as saving in the native &xdrawchem; format.

## Using &kdrawchem;

Main window of &kdrawchem;

### The &kdrawchem; Toolbar

The Select Tool Select Tool is used to select objects such as bonds and text.

The Erase Tool Erase Tool is used to erase objects such as bonds and text.

The Line Tool Line Tool is used to draw lines/bonds.

The Dash Line Tool Dash Line Tool is used to draw dashed lines/bonds.

The Up Line Tool Up Tool is used to draw stereo-up bonds.

The Down Line Tool Down Tool is used to draw stereo-down bonds.

The Text Tool Text Tool is used to draw text. Use this tool to label "atoms".

The Arrow Tool Arrow Tool is used to draw arrows. Click and hold to see a drop down menu of other arrow types.

The Curve Arrow Tool Curved Arrow Tool is used to draw curved arrows. Click and hold to see a drop down menu of other curved arrows.

The Bracket Tool Bracket Tool is used to draw brackets. Click and hold to see a drop down menu of other bracket types.

The Symbol Tool Symbol Tool is used to add symbols. Click and hold to see a drop down menu of other symbols.

The Ring Tool Ring Tool is used to create pre-drawn rings. Click and hold to see a submenu with ring types.

### The &kdrawchem; Menus

#### The File Menu

Ctrln File New

  Creates a new document

Ctrlo File Open...

  Opens a document

File Open Recent

  Opens a recently used document

File Import...

  Opens a &openbabel; file and imports the molecule(s) into the current document.

Ctrls File Save

  Saves the document

File Save As...

  Saves the document using a different filename.

File Save picture...

  Exports the document as an image (*.png, *.bmp, *.svg, or *.eps).

File Close

  Closes the current document/window

File New Window

  Opens a new window

Ctrlq File Quit

  Quits &kapp;

#### The Edit Menu

Ctrlz Edit Undo

  Undos the last action

Ctrlx Edit Cut

  Deletes the selected object and copies it to the clipboard

Ctrlc Edit Copy

  Copies the selected action to the clipboard

Ctrlv Edit Paste

  Pastes the clipboard

Edit Select All

  Selects everything

Edit Rotate

  Rotates the selected molecule by a set amount (90, 180, or 270 degrees). You can also select an object and freely rotate it by using the upper-right tab:

  Rotation

Edit Flip

  Flips the selected molecule, either horizontally or vertically.

#### The Format Menu

Format Bond - fixed angle and length

  Causes bonds to be drawn with a set angle and length

Format Arrow - fixed angle and length

  Causes arrows to be drawn with a set angle and length

Format Set background color

  Shows a dialog for selecting the background color

Format Drawing settings

  Show a dialog for configuring some drawing settings

#### The Tools Menu

Tools Cleanup Structure

  Straightens structure of molecule that is clicked next.

Tools Calculate Molecular Weight

  Calculates the molecular weight of the next molecule to be clicked on, and adds a text label with the molecular weight next to the molecule.

Tools Calculate Empirical Formula

  Calculates the empirical formula of the next molecule to be clicked on, and adds a text label with the empirical formula next to the molecule.

Tools Calculate Elemental Analysis...

  Calculates the elemental analysis of the next molecule to be clicked on, and a dialog box appears asking to paste a text label with the elemental analysis next to the molecule.

Tools Molecular Information...

  After the next molecule is clicked on, a dialog box appears with the elemental analsysis and checkboxes for the molecular weight and empirical formula. If the boxes are checked, it will paste that information next to the molecule.

Tools Predict 1H NMR...

  After the next molecule is clicked on, a dialog box appears with a predicted 1H NMR spectrum. The spectra can be printed or closed.

Tools Predict 13C NMR...

  After the next molecule is clicked on, a dialog box appears with a predicted 13C NMR spectrum. The spectra can be printed or closed.

Tools Input SMILES

  Draws a molecules from its SMILES string

Tools Output SMILES

  After a molecules is clicked its SMILES string will be basted next to it

#### The Settings Menu

Settings Show Toolbar

  Toggles whether the main toolbar is shown.

Format Show Statusbar

  Toggles whether the statusbar is shown.

#### The Help Menu

Help &kdrawchem; Handbook

  Shows this handbook.

Help What's This?

  Activates the help pointer (not really implemented).

Help Report Bug

  Opens a dialog to submit a bug.

Help About &kdrawchem;

  Opens a dialog with information about &kdrawchem; authors, contributors, and license

## Questions and Answers

&reporting.bugs; &updating.documentation;

I accidently drew a bond with the wrong order. Is there an easy way to fix this?

If you right click on the bond, an dialog box will popup and give you options for the bonds.

Why can't I print my document?

Sorry!! Document printing hasn't been implemented. Save the document as a picture and try printing it using another program.

## Credits and License

&kapp;

Program copyright 2002-2003 Adam Tenderholt atenderholt@users.sourceforge.net and Francesco Bresciani fbresciani@users.sourceforge.net

Contributors:

- Bryan Herger, author of &xdrawchem;

Documentation copyright 2002-2003 Adam Tenderholtatenderholt@users.sourceforge.net and Francesco Bresciani fbresciani@users.sourceforge.net

&underFDL;

&underGPL;

## Installation

### How to obtain KDrawChem

&kdrawchem; is part of the &kemistry; project http://kemistry.sourceforge.net.

### Requirements

In order to successfully use &kdrawchem;, you need KDE >= 3.0.

All required libraries as well as &kdrawchem; itself can be found on The &kdrawchem; home page.

You can find a list of changes at http://kemistry.sourceforge.net.

### Compilation and Installation

In order to compile and install &kdrawchem; on your system, type the following in the base directory of the &kemistry; distribution:

    % ./configure
    % make
    % make install

Since &kdrawchem; uses autoconf and automake you should have not trouble compiling it. Should you run into problems please report them to the author.

&documentation.index;