Toolbox 3.4 Standalone Installation

User manual
Toolbox 3.4 Standalone Installation
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QSAR Toolbox User Manual
Document history
Version Comment
Version 1.0 October 2010: Installation notes for Toolbox version 2.0
Version 1.1 February 2011: Change of name to Toolbox 2.1 Standalone
Installation
Version 1.2 July 2011: Changed name to Toolbox 2.2 and added
Database migration manual
Version 1.3 March 2012: Changed the name to Toolbox 2.3. Minor
changes reflecting the version change.
Version 1.4 October 2012: Changed the name to Toolbox 3.0. Minor
Version 1.5 December 2013: Changed the version to Toolbox 3.2. Minor
Version 1.6 November 2014: Changed the version to Toolbox 3.3. Added
Version 1.7 June 2016: Changed the version to Toolbox 3.4. Added
Issue date: June 2016
Language: English
If you have questions or comments that relate to this document, please send them to
[email protected] or visit the QSAR Toolbox discussion forum at
https://community.oecd.org/community/toolbox_forum
Document Version 1.7 Page 2 of 8
June 2016
Table of Contents
1 Introduction ................................................................................................. 4
2 Requirements ............................................................................................... 4
3 Installed components ................................................................................... 4
4 Automatic installation .................................................................................. 4
5 Manual installation ....................................................................................... 5
6 Databases migration .................................................................................... 5
7 Known issues ............................................................................................... 7
7.1 Running the QSAR Toolbox on limited user accounts ................................ 7
7.2 Other possible problems ........................................................................... 7
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1 Introduction
This document provides a summary description of the installation procedure of the QSAR
Toolbox (version 3.4) set-up kit on a local PC operating Microsoft Windows.
2 Requirements
It is recommended to use an up-to-date PC with a processor running at 2GHz or faster,
15 Gigabyte of hard disc space for storage and 4 Gigabyte of RAM to operate.
In order to run this installation you will need administrator rights on your local PC.
However, once installed, normal user rights will be sufficient for running the application.
3 Installed components
The following components will be installed on your PC if they are not already available:
The database manager Firebird 2.5.
Microsoft Jet Database Engine 3.51
4 Automatic installation
Navigate to the CD on which you have received the application or to the folder into which
you have downloaded the package. If you received the package as a ZIP archive, extract
the content to a new directory.
Note: The installation package was compressed using the WinZip software, version 17.
Other applications might not be able do decompress the package as different
applications implement the ZIP format differently. A free alternative that was tested with
the installer package is the 7-Zip application. 7-Zip can be downloaded from
http://www.7-zip.org/.
Execute the StartInstall.exe file in the root directory. This is executable is going to
provide a dialog from which the user can install Firebird RDBMS and the QSAR Toolbox.
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Microsoft Jet Database Engine 3.51 installations are included in the QSAR Toolbox
installation package.
5 Manual installation
A manual installation needs to be performed when the automatic installation fails (for
example, due to insufficient privileges of the current Windows account). In this case the
following sequence of actions should be executed:
1. Uninstall any existing older version of the QSAR Toolbox go to Control Panel,
Add or Remove Programs, select the older version of the program and click on the
Remove button.
2. If the Firebird server is not installed on the computer, go to the folder
FireBirdServer on the installation package and run Firebird-2.5.3.26778_0_Win32.exe
(Firebird-2.5.3.26778_0_x64.exe for 64bit OS).
3. Go to the folder TB in the installation package and run setup.exe. It should
install the QSAR Toolbox files (executable, databases, libraries, help files, etc.).
6 Databases migration
6.1 Overview
The Toolbox application uses a Firebird powered database file that serves as a repository
for numerous Toolbox sub-systems. This includes the QA subsystem, the profiling cache,
the calculations cache etc. The QSAR Toolbox 3.4 release has a new database repository
with new and updated databases. However users have been importing custom datasets
into the Toolbox repository. The import procedure, with the preparation of the import
files takes a significant effort. These datasets also build on the profiling and calculations
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cache. This means that a simple, straightforward way of transferring these datasets to
the new database repository needs to be provided.
6.2 DatabaseCopy Tool

This is an application with a very basic, easy to use user interface that is built to do two
tasks transfer user databases and inventories, transfer profiling cache and transfer
calculations cache.
Figure 1
Usage of the program is pretty straightforward. The user interface (figure 1) provides for
selection of source database file (Open Source Database button) and destination
database file (Open Destination Database button). The user specifies his source (ver.
2.3, 3.0, 3.1, 3.2) database file, and the destination ver. 3.3 database file which comes
with the QSAR Toolbox 3.4 installation. Then start the migration by clicking the Start
Transfer button.
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There are two check boxes presented to the user. One is always checked and serves only
as a mark that the user databases and inventories will be transferred. The other is for
transferring of the parameter calculations cache.
6.3 Technicalities
The first checkbox Databases and inventories is always checked. This is by
implementation as a marker.
7 Known issues
7.1 Running the QSAR Toolbox on limited user accounts
The QSAR Toolbox is only installed per machine. That means that every user can run the
program with or without elevated privileges. However the installation itself requires
administrative privileges. To install the QSAR Toolbox on Windows Vista or Windows 7
the installer should be started using the Run as administrator option.
When uninstalling or updating no database files will be removed. This is an intended
behaviour. The user has to manually delete the database file.
The QSAR Toolbox writes some files to the User folder. These files would also remain
intact after uninstall.
7.2 Other possible problems

If the main installation fails (setup.exe from TB folder), the system cannot be
installed on this computer via the current user account.
June 2016
OECD
2, rue Andr Pascal
75775 Paris Cedex 16
France
Tel.: +33 1 45 24 82 00
Fax: +33 1 45 24 85 00
[email protected]

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