Quiral


Last modified: February 6th 2011


CHANGES

February 6th 2011

January 28th 2007

January 24th 2007


Purpose

Quiral is a computer program whose purpose is to propose schemes for the synthesis of chiral molecules from the sugar chiral pool.

Here is an overview of its graphical interface.


Installation of the Perl interpreter

Quiral is written in Perl language.
Running Quiral requires the Perl interpreter to be installed in your computer.
Perl is a modular language. Modules are software libraries that provide specific functions for particular applications.
Quiral only requires two modules: Storable (for reaction scheme storage) and Tk (to build the graphical user interface).

Windows

Download Perl, if not already done.
You may skip the filling of the registration page.
Choose either the x86 or x86_64 file (depending on your processor), in the MSI (MicroSoft Installer) version.
Once the download is finished, double-click on the imported file icon and accept all default settings.
Perl is now installed but the graphics Tk package is still missing.

Installation of The Perl Tk package for Windows.

Unix-like systems (including MacOS X, not tested)

Perl should be already installed with your system.
To be sure, open a shell window and type:
$ which perl
If a message says: “...no perl in...” you will have to install it yourself. Look first here if you find a distribution that fits with your operating system.

Perl might be installed on your computer but not the Tk module.
To be sure, open a terminal window and type:
$ perl -MTk -e 0
If a message says that the Tk module cannot be found at the expected locations, you will have to install Tk by yourself.
Operating system providers may propose Perl-Tk as a ready-to-install package.
If not, you need to install Tk from sources. You will have to do it with root user privileges.
Type:
# perl -MCPAN -e shell
to access the CPAN Perl module repository. Use default configuration.
Enter the command:
cpan> force install Tk
to compile souces and install the Tk module.


Installation of Quiral

Quiral is distributed under the terms of the CeCILL-A license.
Running quiral.pl implies that you have read, understood and accepted the terms of the LICENSE file.

That's all...


Definitions


Manual

Files in the Quiral folder

Executable files

Quiral modules

Files with the .pm extension are the Quiral perl modules.

MOL files

All .mol example files were generated by ChemDraw 3D and can be loaded by Quiral.

Do not forget to save your molecule description file in MOL format!

Others

The graphical interface

Quiral is launched by a double-click on the quiral.pl icon.

The interface shows:

The menu bar

It contains five buttons:

The left panel

The left panel shows the name of the currently displayed molecule (“no file” if no file is loaded).
Once a molecule is loaded and Q-targets identified, each Q-target is associated to a button that selects and highlights the atoms of this Q-target when pressed. Pressing the same button again unselects the Q-target.
The Q-schemes that are associated with a selected Q-target are displayed in the synthesis page of the notebook.

The structure page

The structure page contains a graphic area and a right panel. The right panel contains four geometry controllers for the rotation and scaling of the displayed molecule.

A geometry controller has two buttons (+|- or *|/) to change a numerical value (rotation angle or scaling factor) by an amount that can be selected by the user.

The appearance of the atoms is controlled by three toggle buttons:

The reset button redraws the molecule as it initially appeared.

The refresh button force the redrawing of the molecule. This can be useful if the user changes the size of the application main window.

The synthesis page

The synthesis page indicates which Q-schemes correspond to the selected Q-targed.
The level selector on top of the page indicates the number of Q-reations that are needed to transform the Q-reactant in column 1 to the Q-target in column 2.
Column 3 may be empty and contain the list of intermediate Q-sugars.
Column 4 indicates the corresponding sequence of Q-reactions. The later are coded as follows:

The messages page

The messages page is a text area that recieves the content of the LICENSE file, or the welcome message, or eventually, error messages.

The right panel in the page allows to display information on atoms, clusters and targets when a molecular structure is loaded.


Jean-Marc Nuzillard and Arnaud Haudrechy
jm.nuzillard@univ-reims.fr (for the software part)
arnaud.haudrechy@univ-reims.fr (for the chemistry part)

September 14th 2006