Package rdkit :: Package ML :: Package Descriptors :: Module Descriptors
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Source Code for Module rdkit.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  from __future__ import print_function 
 8  from rdkit import RDConfig 
 9   
10 -class DescriptorCalculator:
11 """ abstract base class for descriptor calculators 12 13 """ 14 15 #------------ 16 # methods used to calculate descriptors 17 #------------ 18
19 - def ShowDescriptors(self):
20 """ prints out a list of the descriptors 21 22 """ 23 print('#---------') 24 print('Simple:') 25 for desc in self.simpleList: 26 print(desc) 27 if self.compoundList: 28 print('#---------') 29 print('Compound:') 30 for desc in self.compoundList: 31 print(desc)
32
33 - def GetDescriptorNames(self):
34 """ returns a list of the names of the descriptors this calculator generates 35 36 """ 37 pass
38
39 - def SaveState(self,fileName):
40 """ Writes this calculator off to a file so that it can be easily loaded later 41 42 **Arguments** 43 44 - fileName: the name of the file to be written 45 46 """ 47 from rdkit.six.moves import cPickle 48 try: 49 f = open(fileName,'wb+') 50 except: 51 print('cannot open output file %s for writing'%(fileName)) 52 return 53 cPickle.dump(self,f) 54 f.close()
55
56 - def CalcDescriptors(self,what,*args,**kwargs):
57 pass
58
59 - def __init__(self,*args,**kwargs):
60 """ Constructor 61 62 """ 63 self.simpleList = None 64 self.descriptorNames = None 65 self.compoundList = None
66