Source Code for Package Chem.Draw

 1  # $Id: __init__.py 691 2008-05-22 18:47:26Z glandrum $ 
 2  # 
 3  # Copyright (C) 2006-2008 Greg Landrum 
 4  #  All Rights Reserved 
 5  # 
 6   
 7   
 8 -def MolToImageFile(mol,filename,size=(300,300),kekulize=True, wedgeBonds=True): 
 9    import MolDrawing 
10    try: 
11      from aggdraw import Draw 
12      from PIL import Image 
13      MolDrawing.registerCanvas('agg') 
14      useAGG=True 
15    except: 
16      import traceback 
17      traceback.print_exc() 
18      useAGG=False 
19      from sping.PIL.pidPIL import PILCanvas as Canvas 
20      canvas = Canvas(size=(300,300),name=filename) 
21      MolDrawing.registerCanvas('sping') 
22      drawer = MolDrawing.MolDrawing(canvas) 
23    if useAGG: 
24      img = Image.new("RGBA",size,"white") 
25      canvas = Draw(img) 
26      canvas.setantialias(True) 
27      drawer = MolDrawing.MolDrawing(canvas) 
28   
29    if kekulize: 
30      import Chem 
31      mol = Chem.Mol(mol.ToBinary()) 
32      Chem.Kekulize(mol) 
33       
34    if not mol.GetNumConformers(): 
35      from Chem import AllChem 
36      AllChem.Compute2DCoords(mol) 
37     
38    drawer.wedgeDashedBonds=wedgeBonds 
39    drawer.AddMol(mol) 
40   
41    if useAGG: 
42      canvas.flush() 
43      img.save(filename) 
44    else: 
45      canvas.save() 
46