Spark Fragment Selector
Cresset KNIME Nodes version 2.1.0.20539 by www.cresset-group.com
The Spark Fragment Selector takes the first molecule in the input and displays a dialog which allows the user to select the region of the molecule to replace. The output of this node should be connected to the input of the Spark Database Search node.
This node wraps the executable 'Spark', 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 or the CRESSET_HOME environment variable to the base Cresset software install directory. You may also set the "Spark Path" preference or the CRESSET_SPARK_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
Basic
- Column containing molecule structures
- The column in the first input datatable containing the starter molecule which will have a region replaced.
- Open Spark Selector
- Opens the Spark selector wizard. Drag around a region of the molecule to select it for replacement and then press 'OK'. The results of the selection will be shown in the text field.
Input Ports
- The starter molecule which will have a region replaced. If there is more than one molecule in the file, then only the first one will be used.
Output Ports
Best Friends (Incoming)
SDF Reader (50 %) Source
RDKit Diversity Picker (50 %) Manipulator
Best Friends (Outgoing)
Spark Database Search (100 %) Manipulator
Torch/Forge Molecule Viewer (< 1 %) Visualizer
Fragments from Molecules (< 1 %) Source
Workflows
Installation
To use this node in KNIME, install Cresset KNIME Nodes from the following update site: