Source Code for Module rdkit.Chem.AvailDescriptors

 1  ## Automatically adapted for numpy.oldnumeric Jun 27, 2008 by -c 
 2   
 3  # $Id: AvailDescriptors.py 997 2009-02-25 06:12:43Z glandrum $ 
 4  # 
 5  # Copyright (C) 2001-2006 greg Landrum and Rational Discovery LLC 
 6  # 
 7  #   @@ All Rights Reserved  @@ 
 8  # 
 9  """ constructs the list of available descriptors 
10   
11  """ 
12  import types 
13  from rdkit.Chem import GraphDescriptors,MolSurf,Lipinski,Fragments,Crippen,Descriptors 
14  from rdkit.Chem.EState import EState_VSA 
15  mods = [GraphDescriptors,MolSurf,EState_VSA,Lipinski,Descriptors,Crippen,Fragments] 
16   
17  import numpy.oldnumeric as Numeric 
18  from rdkit import Chem 
19  otherMods = [Numeric,Chem] 
20   
21  others = [] 
22  for mod in otherMods: 
23    tmp = dir(mod) 
24    for name in tmp: 
25      if name[0] != '_': 
26        thing = getattr(mod,name) 
27        if hasattr(thing,'__call__'): 
28          others.append(name) 
29   
30  descList = [] 
31  descDict = {} 
32  for mod in mods: 
33    tmp = dir(mod) 
34   
35    for name in tmp: 
36      if name[0] != '_' and name[-1] != '_' and name not in others: 
37        # filter out python reference implementations: 
38        if name[:2]=='py' and name[2:] in tmp: 
39          continue 
40        thing = getattr(mod,name) 
41        if hasattr(thing,'__call__'): 
42          descList.append((name,thing)) 
43          descDict[name] = thing 
44   
45 -def Desensitize(): 
46    """ puts in all upper and all lower case versions of each 
47    descriptor name 
48    """ 
49    ks = descDict.keys() 
50    for k in ks: 
51      fn = descDict[k] 
52      descDict[k.upper()]=fn 
53      descDict[k.lower()]=fn 
54     
55   
56  if __name__ == '__main__': 
57    from rdkit import Chem 
58   
59    m = Chem.MolFromSmiles('CCOC') 
60    for name,fn in descs: 
61      print name,fn(m) 
62