def draw_molecule_with_highlights(filename, smiles, highlight_atoms): drawoptions = DrawingOptions() drawoptions.selectColor = (255.0/255.0, 0.0/255.0, 0.0/255.0) # A nice light blue. drawoptions.elemDict = {} # Don't color nodes based on their element. drawoptions.bgColor=None mol = Chem.MolFromSmiles(smiles) fig = Draw.MolToImage(mol, highlightAtoms=highlight_atoms, size=(500, 500), options=drawoptions) fig.save(filename, bbox_inches='tight')
def draw_molecule_with_highlights(filename, smiles, highlight_atoms): drawoptions = DrawingOptions() drawoptions.selectColor = highlight_color drawoptions.elemDict = {} # Don't color nodes based on their element. drawoptions.bgColor=None mol = Chem.MolFromSmiles(smiles) fig = Draw.MolToMPL(mol, highlightAtoms=highlight_atoms, size=figsize, options=drawoptions,fitImage=False) fig.gca().set_axis_off() fig.savefig(filename, bbox_inches='tight') plt.close(fig)