Run Flare experiments from the command line
A dedicated Python™ binary (pyflare) enables you to access Flare methods from within a command line python script. Whether you choose to use the wide range of scripts provided, or write your own, pyflare enables you to achieve your research goals.
Automate common tasks to significantly improve your productivity. Simple scripts enable you to do more:
- Automatically scroll through and visualize ligands, ligand-protein complexes or proteins
- Take snapshots from dynamics trajectories and minimize them prior to use in, for example, an ensemble docking experiment
- Change ligand titles based on the parent protein or search for a subset and operate on only those
- Automatically mutate specific ligand functional groups to create new analogues, for example find and mutate oxazoles to thiazoles
- Find and highlight in the 3D viewer specific residues or residue interactions
Pyflare can be combined with python modules, allowing users to:
- Increase the capabilities for the project
- Complementing with post-processing tasks (e.g., access your favourite plotting tools)
- Facilitating the transition for new users by merging pyflare commands with scripts developed previously (e.g., using RDKit tools)
Access the Jupyter Notebook also from Flare
Rich text support, in-line plotting, and the possibility of executing segments of the code ‘cell-by-cell’ are some of the standout advantages that attracts users to adopt Jupyter Notebook. This tool is readily accessible from Flare’s environment and can be activated with a single click, enabling direct access to pyflare.