mdonatello.drawer.MurckoScaffoldHighlighter

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

A class responsible for highlighting of the Murcko scaffold 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 the Murcko scaffold of the molecule.

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 MurckoScaffoldHighlighter with a molecule and a checkbox for Murcko scaffolds.

Methods

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