mdonatello.drawer.PartialChargeHighlighter
- class mdonatello.drawer.PartialChargeHighlighter(molecule: Mol, checkbox: Dict[str, Checkbox])[source]
A class responsible for highlighting of partial charges 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 partial charges 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])[source]
Initialize the PartialChargeHighlighter with a molecule and a checkbox for partial charges.
Methods
__init__(molecule, checkbox)Initialize the PartialChargeHighlighter with a molecule and a checkbox for partial charges.
determine_highlights()Determines the atom and bond indices to highlight them based on the partial charges.