Source Code for Module ML.Descriptors.Descriptors

 1  # 
 2  #  Copyright (C) 2001,2002  greg Landrum and Rational Discovery LLC 
 3  # 
 4  """ Various bits and pieces for calculating descriptors 
 5   
 6  """ 
 7  import RDConfig 
 8   
 9 -class DescriptorCalculator: 
10    """ abstract base class for descriptor calculators 
11   
12    """ 
13     
14    #------------ 
15    #  methods used to calculate descriptors 
16    #------------ 
17   
18 -  def ShowDescriptors(self): 
19      """ prints out a list of the descriptors 
20   
21      """ 
22      print '#---------' 
23      print 'Simple:' 
24      for desc in self.simpleList: 
25        print desc 
26      if self.compoundList: 
27        print '#---------' 
28        print 'Compound:' 
29        for desc in self.compoundList: 
30          print desc 
31         
32 -  def GetDescriptorNames(self): 
33      """ returns a list of the names of the descriptors this calculator generates 
34   
35      """ 
36      pass 
37   
38 -  def SaveState(self,fileName): 
39      """ Writes this calculator off to a file so that it can be easily loaded later 
40   
41       **Arguments** 
42   
43         - fileName: the name of the file to be written 
44          
45      """ 
46      import cPickle 
47      try: 
48        f = open(fileName,'wb+') 
49      except: 
50        print 'cannot open output file %s for writing'%(fileName) 
51        return 
52      cPickle.dump(self,f) 
53      f.close() 
54   
55 -  def CalcDescriptors(self,what,*args,**kwargs): 
56      pass 
57       
58 -  def __init__(self,*args,**kwargs): 
59      """ Constructor 
60   
61      """ 
62      self.simpleList = None 
63      self.descriptorNames = None 
64      self.compoundList = None 
65