descent.utils.reporting

Utilities for reporting results.

Functions

figure_to_img(figure)

Convert a matplotlib figure to an embeddable HTML image tag.

mols_to_img(*smiles[, width, height])

Renders a set of molecules as an embeddable HTML image tag.

print_force_field_summary(force_field)

Print a summary of the force field parameters to the terminal.

print_potential_summary(potential)

Print a summary of the potential parameters to the terminal.

print_v_site_summary(v_sites)

descent.utils.reporting.mols_to_img(*smiles: str, width: int = 400, height: int = 200) → str[source]

Renders a set of molecules as an embeddable HTML image tag.

Args:

*smiles: The SMILES patterns of the molecules to render. width: The width of the image. height: The height of the image.

Returns:

The HTML image tag.

descent.utils.reporting.figure_to_img(figure: pyplot.Figure) → str[source]

Convert a matplotlib figure to an embeddable HTML image tag.

Args:

figure: The figure to convert.

Returns:

The HTML image tag.

descent.utils.reporting.print_potential_summary(potential: TensorPotential)[source]

Print a summary of the potential parameters to the terminal.

Args:

potential: The potential.

descent.utils.reporting.print_force_field_summary(force_field: TensorForceField)[source]

Print a summary of the force field parameters to the terminal.

Args:

force_field: The force field.