mdonatello.drawer.RotatableBondsHighlighter

class mdonatello.drawer.RotatableBondsHighlighter(molecule: Mol, checkbox: Dict[str, Checkbox])

A class responsible for highlighting of rotatable bonds in a molecule.

Parameters:

moleculeRDKit.Chem.rdchem.Mol

An RDKit molecule object representing the molecule that should be highlighted.

checkboxCheckbox

A checkbox widget indicating whether to highlight rotatable bonds.

Returns:

highlightsdict

A dictionary with keys “atoms” and “bonds”, each containing lists of atom indices and bond indices that should be highlighted, respectively.

highlight_colorsdict

A dictionary mapping atom indices and bond indices to their respective highlight colors.

__init__(molecule: Mol, checkbox: Dict[str, Checkbox])

Initialize the RotatableBondsHighlighter with a molecule and a checkbox for rotatable bonds.

Methods

__init__(molecule, checkbox)	Initialize the RotatableBondsHighlighter with a molecule and a checkbox for rotatable bonds.
determine_highlights()	Determines the atom and bond indices to highlight them based on the presence of rotatable bonds.