Cresset KNIME Nodes version 22.214.171.124359 by www.cresset-group.com
Runs a Python script using pyflare. The scripts have access to Flare™ Python API.
The input ligands and proteins can be accessed in the script under the names project.ligands and project.proteins, where project is a cresset.flare.Project object. The script may add/edit/delete ligands and proteins. When the script completes the contents of project.ligands and project.proteins are sent to the output.
The flow variables for this node are can be accessed in the script under the name settings as a Python dict object. These can be used to pass parameters to your Python script.
The documentation for the Flare Python API can be found in the Flare installation directory.
Add column to ligands and proteins table:
for ligand in project.ligands: ligand.properties['New Column'].value = 1 for protein in project.proteins: protein.user_data['New Column'] = 2
Run Protein Prep on proteins:
from cresset import flare prep = flare.ProteinPrep() prep.proteins = project.proteins prep.start() prep.wait()
Dock ligands to a protein at the location of the first ligand:
from cresset import flare dock = flare.Docking() dock.system.grid = project.ligands dock.ligands = project.ligands[1:] dock.protein = project.protein dock.start() dock.wait()
This node wraps the Flare executable 'pyflare', 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 'pyflare Path' preference setting or the CRESSET_PYFLARE_EXE environment variable to point directly at the executable itself.
Some of the scripts that the 'pyflare' node can run 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's Engine Broker. To use this facility either set the 'Cresset's Engine Broker' preference setting or set the CRESSET_BROKER environment variable to point to the location of your local Engine Broker. If you do not currently have the Cresset's Engine Broker then contact Cresset (firstname.lastname@example.org) for pricing on local and cloud based brokers.
To use this node in KNIME, install Cresset KNIME Nodes from the following update site:
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.
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.
Do you have feedback, questions, comments about NodePit, want to support this platform, or want your own nodes or workflows listed here as well? Do you think, the search results could be improved or something is missing? Then please get in touch! Alternatively, you can send us an email to email@example.com, follow @NodePit on Twitter, or chat on Gitter!
Please note that this is only about NodePit. We do not provide general support for KNIME — please use the KNIME forums instead.