Installing desktop applications
Installation of Cresset’s desktop applications Flare, Spark, and Forge 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. If 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
- Browse to the Windows folder of the distribution media or locate the installer in your Downloads folder.
- Double-click the executable installer file. Installers are named according to the application and version that you are installing.
- 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.
To start the application, go to the Start menu, type the application name and select the application’s shortcut.
- Browse to the Linux directory of the distribution media or navigate to your Downloads directory.
- Applications can be installed using a relocatable rpm or from a tgz file (for Forge and Spark) or tar.xz file (for Flare).
- To install from a re-locatable rpm package use the following command:
yum install cresset-<appname>-<vers>-1.<arch>.rpm
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).
- Alternatively, unpack the supplied tgz or tar.xz 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
- Open the supplied disc image.
- Read and agree to the license agreement
- 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
Spark fragment databases can be installed as follows:
- By copying to the appropriate folder.
- Using the built-in Spark Database Updater (available from the Spark GUI – details below).
- Using the command line ‘sparkdbupdate’ (details below).
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:
- 3 “Common” fragment databases from commercial compounds requiring a total of 3.2GB of disk space.
- “ChEMBL_common” requiring 2.1GB of disk space.
- 22 databases based on the eMolecules building blocks collection requiring 4.6GB of disk space
- 3 “Rare” fragment databases from commercial compounds requiring a total of 14GB of disk space.
- “ChEMBL_rare” requiring 3.6GB of disk space.
- “ChEMBL_veryrare” requiring 3.8GB of disk space.
- “VEHICLe” database requiring 261MB of disk space.
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. 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.
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.
|OS||System install||User level install|
|Windows||C:\Program Files\Cresset-BMD\Spark\databases||%LOCALAPPDATA%\Cresset BMD\Spark\databases|
|OS X/macOS||OS X/macOS||$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.|
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
If you have been issued with a node-locked or counted license from Cresset, then we will also supply a license server to you. Please contact Cresset support for details.