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Running ChemEx

ChemEx is a command-line tool. Once installed, you can execute it directly from the shell prompt using the chemex command:

chemex <subcommand> <options>

ChemEx provides four primary sub-commands, each dedicated to a specific function:

  • fit: Initiates the fitting of experimental data. This is the main sub-command for most ChemEx users.
  • simulate: Generates synthetic profiles based on specified experiments and models.
  • pick_cest: Opens a small GUI for plotting CEST, cos-CEST, and D-CEST profiles, enabling interactive peak picking and initial estimation of minor state positions.
  • plot_param: Creates plots for selected parameters derived from fitting results.
tip

To view a list of all sub-commands, use the --help option:

chemex --help

For detailed options specific to each sub-command, append --help after the sub-command:

chemex <subcommand> --help