Flare Score Field QSAR

Calculates the predicted activity for molecules using a Field 3D-QSAR model generated with Flare™ or the 'Flare Build Field QSAR' node.

The molecules must be pre-aligned; the ‘pyflare’ executable with the ‘align.py’ python script or the 'Flare Align' node can be used to perform the alignment.

Please refer to the Flare manual for a detailed description of the science behind Field QSAR models in Flare and the corresponding model building options.

This node wraps the ‘pyflare’ 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 or the CRESSET_HOME environment variable to the base Cresset software install directory. You may also set the 'pyflare Path' preference or the CRESSET_PYFLARE_EXE environment variable to point directly at the executable itself.

The Flare Score Field QSAR node can be configured to use additional resources to perform calculations. The time taken for the node to run will be drastically reduced using the Cresset Engine Broker™. To use this facility either set the 'Cresset Engine Broker' preference or the CRESSET_BROKER environment variable to point to the location of your local Engine Broker. If you do not currently have the Cresset Engine Broker then contact Cresset (enquiries@cresset-group.com) for pricing on local and cloud based brokers.

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



Aligned molecules to calculate predicted activities for
The column in the input datatable containing the molecules to fit to the model. The molecules must be pre-aligned.
Automatic calculate number of PLS components
If checked, then the optimal number of components as determined by Flare or the Flare Build node will be used.
Number of PLS components when fitting compounds to the model
Manually sets the number of PLS components to use when fitting compounds to the model. The q^2/r^2 information for this setting can be viewed by using either the ‘Flare Project Viewer’ node or the ‘Flare Model Info’ node on the Flare project containing the model.
Add columns for QSAR descriptors
If checked then additional columns are added to the output to include the QSAR descriptors capturing the field sample values for each molecule. Note that when this option is turned on, successor nodes cannot be configured until this node is executed.

Input Ports

The molecules to fit to the Field QSAR model. The molecules must be pre-aligned.
A Flare project containing a Field QSAR model. The 'Flare Build Machine Learning' node or the ‘pyflare’ executable with the ‘qsarbuild.py’ python script can be used to create the Flare project.

Output Ports

The input molecules with their predicted activity and 'distance to model' information.

Popular Predecessors

  • No recommendations found

Popular Successors

  • No recommendations found


This node has no views


  • No workflows found



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.