Installing desktop applications

Installation of Cresset’s desktop applications FlareSpark, Forge and Torch is straightforward. All of them involve a similar set of steps detailed below, however, Spark requires additional steps to install the databases.

On first execution, some operating systems will warn that the Cresset applications are requesting access to the internet. As long as the applications are run locally,  internet access is not required, and they can be blocked by the firewall. However, to access remote resources, database updates or a remote Cresset Engine Broker service, internet access will be required.

Installing the main applications

WINDOWS

  1. Browse to the Windows folder of the distribution media or locate the installer in your Downloads folder.
  2. Double-click the executable file. Installers are named according to the application and version that you are installing.
  3. Follow the on-screen instructions. If you have a previous version of the application installed, then this will be removed before installing the new version.

Note: to install the StarDrop plugin you must check the corresponding box in the installation window. You only need this module if you have a license to use the StarDrop plugin.

To start the application, go to the Start menu, type the application name and select the application’s shortcut.

LINUX

  1. Browse to the Linux directory of the distribution media or navigate to your Downloads directory.
  2. Applications can be installed using a relocatable rpm or from a tgz file.
  3. To install from a re-locatable rpm package use the following command:
    yum install cresset-<appname>-<vers>-1.<arch>.rpm

    or

    rpm -U [--prefix <path>] cresset-<appname>-<vers>-1.<arch>.rpm

    where <appname> and <vers> are respectively the name and the version number of the application that you are installing; <arch> is the architecture of your system; <path> is a custom install location (/opt by default).

  4. Alternatively, unpack the supplied tgz file to a suitable location (e.g. $HOME or /usr/local or /opt).

Note that the StarDrop plugin for Forge, Torch and Spark is supplied in a separate package (rpm and tgz) that should be installed if you are a user of this functionality. If you do install the plugin then please ensure that it is unpacked or installed to the same location as the main software.

To start the newly installed application either use the shortcut in the Applications menu (only if installation was from rpm) or call the application at

/path/to/install/cresset/<appname>/bin/<appname>

e.g.

/opt/cresset/<Spark>/bin/<Spark>

OS X

  1. Open the supplied disc image.
  2. Read and agree to the license agreement
  3. Drag the application icon onto the “Applications” icon to install the application in the Applications folder.

To start the application open LaunchPad and select the application.

Installing Spark databases

Spark fragment databases can be installed as follows:

If you have been supplied with the databases on a USB key then simply copy them to one of the locations listed here. Note that administrator privileges will be required to copy them to a system location.

Cresset supply a range of fragment and reagent databases for use in Spark derived from commercially available and literature compounds. The currently available databases are listed here, and can be divided into:

We recommend installing at least the “VeryCommon”, “Common” and “LessCommon” databases derived from commercial compounds as these cover most fragments that are convenient to synthesize. There is only a small overlap between these and the “ChEMBL_common” database and hence this would be a good secondary install. A full analysis of the larger databases is available here.

Databases can be installed to any location including network disks but please note that Spark will run slower if accessing the databases via a network. Also if multiple Spark processes are running at the same time, then significant load is likely be placed on the network infrastructure during the database searching tasks.

Installing databases using the Spark Database Updater

The Spark Database Updater (available from the Spark GUI) can be used to download and/or install and update databases from the internet. The updater will install or update system-wide databases if the user has permission to write to these locations, otherwise it will write to a user location or a custom location set in the Spark preferences. Please refer to the ‘Database Update Utility’ section of the Spark manual, or contact Cresset support, for a detailed explanation. To update system-wide databases either run the application as an administrator and set the database download location in the preferences, or download the databases to a user directory then move them to the system location.

Spark database locations

OS System install User level install
Windows C:\Program Files\Cresset-BMD\Spark\databases %LOCALAPPDATA%\Cresset-BMD\Spark\databases
Linux /opt/cresset/Spark/databases /path/to/install/directory/cresset/Spark/databases
OS X /Library/Application Support/Cresset/Databases $HOME/Library/Application Support/Cresset/Databases
Environment Variable The variable $SPARK_CRESSET_DB is used as a path for databases. Setting this variable enables to search for the Spark databases in multiple locations.
Custom Location The database section of the Spark preferences contains a facility to set a custom location for database download. All databases (downloaded or copied manually) present in this location will be available from within Spark.

Licensing

Cresset applications require a valid license file to function correctly. A license file can be requested to your account manager or by contacting us.

Single User License

If you have been provided with a single-user license file from Cresset, then either place it in one of the locations specified here or click the ‘Install license’ button that appears when the application starts and browse for the license file supplied by Cresset.

Site, Node-locked or Counted License

Cresset uses the Reprise License Manager for licensing. Using RLM involves running a server which is responsible for handing out licenses to software that you wish to run. A full end user manual is available here.

Full instructions on installing and maintaining the license server are available here. If you have any problems with licensing then please contact Cresset support.