Visualization

FRUST visualization helpers live under frust.vis. They are useful in two different ways:

inspect DataFrames generated by FRUST workflows;
use FRUST as a general molecular visualization utility in notebooks.

Same import path, broader structure

The public import path is still frust.vis, but the implementation is organized internally by visualization type.

Common Imports

from frust.vis import (
    MolTo3DGrid,
    RxnTo3DGrid,
    plot_mols,
    plot_vibs,
    plot_energy_profile,
)

Choosing A Helper

Task	Helper
Show molecules from FRUST rows	`plot_mols`, `plot_row`, `plot_lig`, `plot_rpos`
Show arbitrary molecules or XYZ files	`MolTo3DGrid`
Show reaction drawings	`RxnTo3DGrid`
Inspect imaginary modes	`plot_vibs`
Plot reaction energy profiles	`plot_energy_profile`
Highlight unique aromatic C-H positions	`DrawUniqueChGrid`

flowchart LR
    A["FRUST DataFrame"] --> B["plot_mols / plot_vibs"]
    C["Molecules, XYZ files, reactions"] --> D["MolTo3DGrid / RxnTo3DGrid"]
    E["Relative energies"] --> F["plot_energy_profile"]

Use FRUST only for visualization

You do not need to run a full FRUST workflow to use the molecular viewers:

from frust.vis import MolTo3DGrid

MolTo3DGrid(["reactant.xyz", "product.xyz"], legends=["Reactant", "Product"])

Example output from the same interactive viewer family: