Work more efficiently by creating your own workflows, automating common tasks, expanding Flare with Python modules and adding custom controls
The Python API gives full access to all of Flare’s capabilities, including the RDKitTM cheminformatics toolkit. Use it to automate common tasks and customize the interface for your needs. Upgrade Flare with Python modules for graphing, statistics, Jupyter® notebook integration and much more. Command line Python scripts allow simple automation and distribution of Flare calculations.
The Jupyter notebook allows Python commands to be entered into Flare and displays their output inline as either text or images. This screenshot shows an example script which loads a series of SMILES strings through the RDKit SmilesParser, generates 3D conformations using the XED force field, docks them using Lead Finder™ and displays a scatter plot of the RDKit-computed Crippen logP against the binding ΔG computed by Lead Finder. The Flare Python API can be usefully combined with other Python modules to generate and analyze results.
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