Pre-release for submission to Bioinformatics

ChemFlow is now publication ready !

This is a pre-release version, everyone must test it exhaustively before v1.0 !

GUI beta

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

GUI

Alpha version of the GUI:

• Tabs for LigFlow, DockFlow, ScoreFlow, Tools, and Output
• Get some help or information about ChemFlow
• Activate the debug mode to print commands instead of running them
• Read the logfile
• Create or load a ChemFlow project
• Run DockFlow:
  • Select your input files (receptor and ligand)
  • Configure your protocol
  • Configure the execution
• 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

Place the chemflow file in $CHEMFLOW_HOME/bin