mdonatello.mapper.FunctionalGroupHandler
- class mdonatello.mapper.FunctionalGroupHandler[source]
A class that is responsible for handling functional groups in molecules.
Parameters:
- molRDKit.Chem.Mol
An RDKit molecule object that represents the molecule in which functional groups are identified.
- fgstr
The functional group for which the color is requested.
Returns:
- fg_countsdict
A dictionary with functional group names as keys and lists of atom indices as values, representing the atoms involved in each functional group.
- colorTuple[float, float, float]
An RGB tuple representing the color assigned to the specified functional group.
- __init__()
Methods
__init__()calculate_functional_groups(mol)Identifies, calculates and counts the functional groups present in the given RDKit molecule.
get_color_for_functional_group(fg)Determines the color associated with the given functional group based on its chemical structure.