baoilleach

"""Script to plot UV-Vis spectrum using GaussSum

Before running, set the PYTHONPATH to the directory containing GaussSum.py.
This script runs the UV-Vis spectrum generator across every .out file
in the current folder.
"""

import os
import sys
import glob

cisert

import py3Dmol
from rdkit import Chem

def draw_mol_with_highlights(mol, hit_ats, style=None):
    """Draw molecule in 3D with highlighted atoms. 

    Parameters
    ----------
    mol : RDKit molecule
    hit_ats : tuple of tuples