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