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GUI beta

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@cbouy cbouy released this 23 Sep 17:39
· 75 commits to devel since this release
v0.7-beta
d5a2595

Beta version of the GUI:

  • Tabs for SmilesTo3D, LigFlow, DockFlow, ScoreFlow, Tools, and Output
  • Get some help or information about ChemFlow (tutorial, documentation, GitHub links)
  • Activate the debug mode to print commands instead of running them
  • Read the logfile (rotates automatically)
  • Create or load a ChemFlow project
  • Change the theme of the interface (dark or sytem's default)
  • Run SmilesTo3D
    Generate a 3D conformation of a molecule from its SMILES (various methods supported)
  • Run LigFlow
    • Select your input ligand
    • Select the charge type
    • Configure the execution
  • Run DockFlow and ScoreFlow:
    • Select your input files (receptor and ligand)
    • Configure your protocol
    • Configure the execution
  • Run ChemFlow Tools:
    • Bounding shape: find the smallest box/sphere that contains all atoms of your input molecule
  • Receive the output directly in the Output tab:
    • Get the command that you are currently running
    • Kill the running process with a single click
    • No interaction with your terminal needed
    • Get notified of new output

Place the chemflow file in $CHEMFLOW_HOME/bin

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