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 (email@example.com) for pricing on local and cloud based brokers.
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A zipped version of the software site can be downloaded here.
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