Flare Viewer

Launches Flare™ to view ligand and protein structures. Flare is a comprehensive drug design platform including both structure-based and ligand-based methods.

This node wraps the Flare executable, which must be installed with a valid license for this node to work. If this is installed in the default location on Windows, then it should be found automatically. Otherwise, you must either set the 'Cresset Home' preference setting or the CRESSET_HOME environment variable to the base Cresset software install directory. You may also set the 'Flare Path' preference setting or the CRESSET_FLARE_EXE environment variable to point directly at the executable itself.

For more information visit www.cresset-group.com or contact us at support@cresset-group.com.

Options

Ports

Column containing (optional) ligands structures
The column in the input datatable containing the ligands to visualize.
Column containing (optional) protein structure
The column in the input datatable containing the proteins to visualize.
Role for the imported ligands
The input molecules will be imported into the chosen role.
Description
Insert an optional description for the role.
Ligand / Protein Protonation State
  • Ask - When the node is run, you will be asked to choose the protonation state
  • Use input protonation state - Imports the molecules 'as-is'
  • Let Flare choose the protonation state - Re-assigns protonation state for all molecules at pH 7 according to the Cresset built-in set of rules.
  • Open a protein prep dialog: this option available only for proteins. The protein preparation dialog will be displayed when Flare is opened.

Input Ports

Icon
Ligands to view, in SDF, PDB or Mol2 format.
Icon
Protein to view, in SDF, PDB or Mol2 format.

Output Ports

This node has no output ports

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Installation

To use this node in KNIME, install the extension Cresset KNIME Nodes from the below update site following our NodePit Product and Node Installation Guide:

v5.3

A zipped version of the software site can be downloaded here.

Plugin provider: www.cresset-group.com
Plugin version: 2.8.0.230502
On NodePit since: 2024-09-27
Last update: 2024-11-20
KNIME versions: Since v3.6

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