Support resources

Installing desktop applications

Installing desktop applications

Installation of Cresset desktop applications Flare™, Spark™, and Forge™  is straightforward. They involve a similar set of steps as detailed below, however, Spark requires additional steps to install the databases.

On first execution, some operating systems will warn that the applications are requesting access to the internet. If run locally internet access is not required so they could 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 installer 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.

The install process places an entry in the ‘Start menu’ and a shortcut on your desktop. 

To start the application, double click the application shortcut. Alternatively, type the application name in the search box on the taskbar (the search panel opens automatically as you type): in the search results, click the application name to start it.

Linux®

  1. Install the packages required for running the application.
    Red Hat and Centos
    yum install mesa-libGLU libXScrnSaver

    Debian and Ubuntu
    apt-get install libglu1-mesa libxss1 

  2. Browse to the Linux directory of the distribution media or navigate to your Downloads directory.
  3. Applications can be installed using a relocatable rpm or from a tar.xz file (for Flare and Spark) or a tgz file (for Forge).
  4. 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).

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

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>

macOS

  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, navigate to the Applications folder and double click the application icon.

Installing Spark databases

Cresset supply a range of fragment and reagent databases for use in Spark, derived from commercially available compounds and reagents, literature reports, small molecule crystal structures, and theoretical ring systems. See the currently available databases.

Spark fragment databases can be installed as follows:

  • By copying the databases from a network location, or a USB key, to one of the default database locations. Note that administrator privileges will be required to copy them to a system location.
  • Using the built-in Spark Database Updater (available from the Spark GUI).
  • Using the command line ‘sparkdbupdate’.

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. If multiple Spark processes are running at the same time with databases located on a shared drive then significant load is likely be placed on the network infrastructure.

Fragment databases

We recommend installing at least the 'VeryCommon', 'Common' and 'LessCommon' databases from commercial compounds (requiring a total of 3.4GB of disk space) as these cover most fragments that are convenient to synthesize. The 'ChEMBL_common' database (additional 1.9GB) would be a good secondary install as there is only a modest overlap with the 3 recommended Commercial databases. See a full analysis of the fragment databases.

Reagent databases

The 23 reagent databases require a total of approximately 2GB of disk space (however these databases are updated on a monthly basis, so the required disk space may change slightly). Alternatively, if you are interested only in specific R-group chemistries, you can install just the corresponding reagent databases. See a full analysis of the reagent databases.

Additional databases available for download from Cresset:

  • Commercial 'Rare' (2.68 GB), 'VeryRare' (5.3 GB), 'ExtremelyRare' (5.8GB) and 'UltraRare' (8.1GB)
  • 'ChEMBL_rare' (2.5GB), 'ChEMBL_veryrare' (3.3GB)
  • 'COD' database (1GB) from small molecule crystal structures
  • 'VEHICLe' database (250MB) from theoretical ring systems.

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 Updater’ 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.

Installing databases using ‘sparkdbupdate’

This binary can be used to install and update all or selected Spark fragment databases from the command line. Please refer to the command line manual (or run ‘sparkdbupdate -H’) for details.

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
macOS /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 enables the addition of multiple custom locations for databases. All databases (downloaded or copied manually) present in this location(s) will be available from within Spark.

Licensing

Cresset applications require will require a valid license file which will be supplied by Cresset. If you are a customer and cannot locate your license file, then please contact the Cresset support team. Alternatively, request an evaluation license.

Single User License

If you have a single-user license, either place it in one of the license file locations 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

If you have been issued with a node-locked or counted license from Cresset, then we will also supply you with a license server. Please contact Cresset support for details for details.

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