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Running ChemEx

ChemEx operates as a command-line tool. Once installed, execute it from the shell prompt with the chemex command:

chemex <subcommand> <options>

It offers four sub-commands, each dedicated to a distinct functionality:

  • fit: Initiates the fitting of experimental data. This is the primary sub-command for most ChemEx users.
  • simulate: Runs the module to generate synthetic profiles using specified experiments and models.
  • pick_cest: Provides a small GUI for plotting CEST, cos-CEST, and D-CEST profiles. It facilitates interactive dip picking and initial estimation of minor state positions.
  • plot_param: Generates plots for selected parameters derived from fitting results.
tip

Retrieve a list of all sub-commands by using the --help option:

chemex --help

For details on each sub-command's options, append --help after the sub-command:

chemex <subcommand> --help