Usage: pdb2reaction energy-diagram [OPTIONS]
Plot an energy diagram from numeric inputs only. Pass values by repeating -i
or as one list-like string.
Options:
-v, --verbose LEVEL Console verbosity 0-3 (default 2). 0=silent;
1=milestones only; 2=+detailed step logging and
deliverable paths; 3=everything (full config
blocks, per-file paths, DEBUG logging). [0<=x<=3]
--help-advanced Show all options (including advanced settings) and
exit.
-i, --input TEXT Numeric sequence. Repeat -i per value (-i 0 -i
12.5 -i 4.3) or pass one list-like string (-i "[0,
12.5, 4.3]"). [required]
-o, --output FILE Output image path. [default: energy_diagram.png]
--label-x TEXT State labels on x-axis. Repeat --label-x per state
(--label-x R --label-x TS --label-x P) or pass one
list-like string (--label-x "['R','TS','P']").
--label-y TEXT Y-axis label. [default: ΔE (kcal/mol)]
--out-json / --no-out-json Write machine-readable result.json next to the
output image. [default: no-out-json]
-h, --help Show this message and exit.