0 ×

Remote Screening Monitor

LigandScout Extensions for the KNIME Workbench version 1.7.9 by InteLigand GmbH

The Remote Screening Monitor node allows for monitoring of remote screening jobs and for downloading of results. Additionally, the input pharmacophores used for a particular screening job can be downloaded.

Options

Load Remote Screening Jobs

Overview
The table shown in this tab offers information about presently running remote screening jobs. You can easily follow the percental progress of your jobs and have a view on job names, screened compounds, hits and other relevant details. Used screening databases of each remote screen are visible and it is possible to monitor the progress of the screening experiment’s sub-jobs. To open currently running, previously finished or canceled remote screening jobs, select them by clicking on the respective row of the table.
OK / Apply
After selection of a remote screening job, the node can be run. This will download the virtual screening hit compounds for the selected remote screening job and the respective input pharmacophores.
Cancel
The blue square in the top right cancels execution of the currently selected remote screening job.
Delete
The X-icon in the top right delketes the selected remote screening job with all its associated data on the connected remote cluster machine.

LigandScout Server

Overview
The LigandScout Server Settings are required for establishing a connection to a LigandScout Server instance used for remote execution on High Performance Computing clusters. See chapter Remote Execution for more details on these features.
IP or hostname
Sets the IP or hostname of the cluster machine that the LigandScout Server is running on.
Port
Sets the port that the LigandScout Server is listening on.
(Default: 8080)
SSH Port
Sets the port used for the SSH protocol on the server host.
(Default: 22)
User
This field should be set to your username on the remote cluster.
Identity File
Sets the path to the secret key file used to authenticate with the remote cluster.
Use Password
If selected, a password can be used instead of the secret key file. Please beware that the password has to be stored on this computer. It is therefore recommended to use an identity file.
Use intermediate Host
If selected, the below settings will be enabled. Usage of an intermediate host allows to tunnel the connection through another host and this way reach otherwise inaccessible clusters. This can be necessary if a firewall restricts access from outside your organizational network or if a gateway host is required to access the remote cluster.
IP or hostname
Sets the IP or hostname of the intermediate host that has access to the remote cluster.
SSH Port
Sets the port used for the SSH protocol on the intermediate host.
(Default: 22)
User
This field should be set to your username on the intermediate host.
Identity File
Sets the path to the secret key file used to authenticate with the intermediate host.
Use Password
If selected, a password can be used instead of the secret key file. Similar to above, please beware that the password has to be stored on this computer. It is therefore recommended to use an identity file.

Output Ports

Icon
Table containing the input pharmacophore models of the loaded remote screening job.
Icon
Table containing the resulting hit compounds of the loaded remote screening job.

Installation

To use this node in KNIME, install LigandScout Extensions for the KNIME Workbench from the following update site:

KNIME 4.3

You don't know what to do with this link? Read our NodePit Product and Node Installation Guide that explains you in detail how to install nodes to your KNIME Analytics Platform.

Wait a sec! You want to explore and install nodes even faster? We highly recommend our NodePit for KNIME extension for your KNIME Analytics Platform. Browse NodePit from within KNIME, install nodes with just one click and share your workflows with NodePit Space.

Developers

You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.