Source Code for Package Chem.Draw

 1  # $Id: __init__.py 796 2008-08-19 03:11:41Z glandrum $ 
 2  # 
 3  # Copyright (C) 2006-2008 Greg Landrum 
 4  #  All Rights Reserved 
 5  # 
 6   
 7   
 8 -def MolToImage(mol,size=(300,300),kekulize=True, wedgeBonds=True): 
 9    if not mol: 
10      raise ValueError,'Null molecule provided' 
11    import MolDrawing 
12    try: 
13      from aggdraw import Draw 
14      from PIL import Image 
15      MolDrawing.registerCanvas('agg') 
16      useAGG=True 
17    except: 
18      import traceback 
19      traceback.print_exc() 
20      useAGG=False 
21      from sping.PIL.pidPIL import PILCanvas as Canvas 
22      canvas = Canvas(size=size,name='MolToImageFile') 
23      img = canvas._image 
24      MolDrawing.registerCanvas('sping') 
25      drawer = MolDrawing.MolDrawing(canvas) 
26    if useAGG: 
27      img = Image.new("RGBA",size,"white") 
28      canvas = Draw(img) 
29      canvas.setantialias(True) 
30      drawer = MolDrawing.MolDrawing(canvas) 
31   
32    if kekulize: 
33      import Chem 
34      mol = Chem.Mol(mol.ToBinary()) 
35      Chem.Kekulize(mol) 
36       
37    if not mol.GetNumConformers(): 
38      from Chem import AllChem 
39      AllChem.Compute2DCoords(mol) 
40     
41    drawer.wedgeDashedBonds=wedgeBonds 
42    drawer.AddMol(mol) 
43    canvas.flush() 
44   
45    return img 
46   
47 -def MolToImageFile(mol,filename,size=(300,300),kekulize=True, wedgeBonds=True): 
48    img = MolToImage(mol,size=size,kekulize=kekulize,wedgeBonds=wedgeBonds) 
49    img.save(filename) 
50       
51  tkRoot=None 
52  tkLabel=None 
53  tkPI=None 
54 -def ShowMol(mol,size=(300,300),kekulize=True,wedgeBonds=True, 
55              title='RDKit Molecule'): 
56    global tkRoot,tkLabel,tkPI 
57    import Tkinter 
58    from PIL import ImageTk 
59   
60    img = MolToImage(mol,size,kekulize,wedgeBonds) 
61   
62    if not tkRoot: 
63      tkRoot = Tkinter.Tk() 
64      tkRoot.title(title) 
65      tkPI = ImageTk.PhotoImage(img) 
66      tkLabel = Tkinter.Label(tkRoot,image=tkPI) 
67      tkLabel.place(x=0,y=0,width=img.size[0],height=img.size[1]) 
68    else: 
69      tkPI.paste(img) 
70    tkRoot.geometry('%dx%d'%(img.size)) 
71