Source Code for Module Chem.AvailDescriptors

 1  ## Automatically adapted for numpy.oldnumeric Jun 27, 2008 by -c 
 2   
 3  # $Id: AvailDescriptors.py 797 2008-08-19 03:13:06Z 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 Chem import GraphDescriptors,MolSurf,Lipinski,Fragments,Crippen,Descriptors 
14  from Chem.EState import EState_VSA 
15  mods = [GraphDescriptors,MolSurf,EState_VSA,Lipinski,Descriptors,Crippen,Fragments] 
16   
17  import numpy.oldnumeric as Numeric,Chem 
18  otherMods = [Numeric,Chem] 
19   
20  others = [] 
21  for mod in otherMods: 
22    tmp = dir(mod) 
23    for name in tmp: 
24      if name[0] != '_': 
25        thing = getattr(mod,name) 
26        if hasattr(thing,'__call__'): 
27          others.append(name) 
28   
29  descList = [] 
30  descDict = {} 
31  for mod in mods: 
32    tmp = dir(mod) 
33   
34    for name in tmp: 
35      if name[0] != '_' and name[-1] != '_' and name not in others: 
36        # filter out python reference implementations: 
37        if name[:2]=='py' and name[2:] in tmp: 
38          continue 
39        thing = getattr(mod,name) 
40        if hasattr(thing,'__call__'): 
41          descList.append((name,thing)) 
42          descDict[name] = thing 
43   
44 -def Desensitize(): 
45    """ puts in all upper and all lower case versions of each 
46    descriptor name 
47    """ 
48    ks = descDict.keys() 
49    for k in ks: 
50      fn = descDict[k] 
51      descDict[k.upper()]=fn 
52      descDict[k.lower()]=fn 
53     
54   
55  if __name__ == '__main__': 
56    import Chem 
57   
58    m = Chem.MolFromSmiles('CCOC') 
59    for name,fn in descs: 
60      print name,fn(m) 
61