def MolToMPL(mol,size=(300,300),kekulize=True, wedgeBonds=True,
imageType=None, fitImage=False, options=None, **kwargs):
""" Generates a drawing of a molecule on a matplotlib canvas
"""
if not mol:
raise ValueError('Null molecule provided')
from rdkit.Chem.Draw.mplCanvas import Canvas
canvas = Canvas(size)
if options is None:
options = DrawingOptions()
options.bgColor=None
if fitImage:
drawingOptions.dotsPerAngstrom = int(min(size) / 10)
options.wedgeDashedBonds=wedgeBonds
drawer = MolDrawing(canvas=canvas, drawingOptions=options)
omol=mol
if kekulize:
from rdkit import Chem
mol = Chem.Mol(mol.ToBinary())
Chem.Kekulize(mol)
if not mol.GetNumConformers():
from rdkit.Chem import AllChem
AllChem.Compute2DCoords(mol)
drawer.AddMol(mol,**kwargs)
omol._atomPs=drawer.atomPs[mol]
for k,v in iteritems(omol._atomPs):
omol._atomPs[k]=canvas.rescalePt(v)
canvas._figure.set_size_inches(float(size[0])/100,float(size[1])/100)
return canvas._figure
def MolToMPL(mol,size=(300,300),kekulize=True, wedgeBonds=True,
imageType=None, fitImage=False, options=None, **kwargs):
""" Generates a drawing of a molecule on a matplotlib canvas
"""
if not mol:
raise ValueError('Null molecule provided')
from rdkit.Chem.Draw.mplCanvas import Canvas
canvas = Canvas(size)
if options is None:
options = DrawingOptions()
options.bgColor=None
if fitImage:
drawingOptions.dotsPerAngstrom = int(min(size) / 10)
options.wedgeDashedBonds=wedgeBonds
drawer = MolDrawing(canvas=canvas, drawingOptions=options)
omol=mol
if kekulize:
from rdkit import Chem
mol = Chem.Mol(mol.ToBinary())
Chem.Kekulize(mol)
if not mol.GetNumConformers():
from rdkit.Chem import AllChem
AllChem.Compute2DCoords(mol)
drawer.AddMol(mol,**kwargs)
omol._atomPs=drawer.atomPs[mol]
for k,v in iteritems(omol._atomPs):
omol._atomPs[k]=canvas.rescalePt(v)
canvas._figure.set_size_inches(float(size[0])/100,float(size[1])/100)
return canvas._figure
