Trees       Indices       Help   
RDKit
Package ML :: Package Descriptors :: Module MoleculeDescriptors :: Class MolecularDescriptorCalculator
[hide private]
[frames] | no frames]

Class MolecularDescriptorCalculator

source code

Descriptors.DescriptorCalculator --+
                                   |
                                  MolecularDescriptorCalculator

used for calculating descriptors for molecules


Instance Methods [hide private]
 
__init__(self, simpleList, *args, **kwargs)
Constructor...		 source code
 
SaveState(self, fileName)
Writes this calculator off to a file so that it can be easily loaded later...		 source code
 
CalcDescriptors(self, mol, *args, **kwargs)
calculates all descriptors for a given molecule...		 source code
 
GetDescriptorNames(self)
returns a tuple of the names of the descriptors this calculator generates...		 source code
 
GetDescriptorSummaries(self)
returns a tuple of summaries for the descriptors this calculator generates...		 source code
 
GetDescriptorFuncs(self)
returns a tuple of the functions used to generate this calculator's descriptors...		 source code

Inherited from Descriptors.DescriptorCalculator: ShowDescriptors

Method Details [hide private]

__init__(self, simpleList, *args, **kwargs)
(Constructor)

source code  
Constructor

**Arguments**

  - simpleList: list of simple descriptors to be calculated
        (see below for format) 

**Note**

  - format of simpleList:

     a list of strings which are keys into _AvailDescriptors.descDict_
Overrides: Descriptors.DescriptorCalculator.__init__

SaveState(self, fileName)

source code  
Writes this calculator off to a file so that it can be easily loaded later

**Arguments**

  - fileName: the name of the file to be written
Overrides: Descriptors.DescriptorCalculator.SaveState

CalcDescriptors(self, mol, *args, **kwargs)

source code  
calculates all descriptors for a given molecule

**Arguments**

  - mol: the molecule to be used

**Returns**  
  a tuple of all descriptor values
Overrides: Descriptors.DescriptorCalculator.CalcDescriptors

GetDescriptorNames(self)

source code  
returns a tuple of the names of the descriptors this calculator generates
Overrides: Descriptors.DescriptorCalculator.GetDescriptorNames

GetDescriptorSummaries(self)

source code  
returns a tuple of summaries for the descriptors this calculator generates

GetDescriptorFuncs(self)

source code  
returns a tuple of the functions used to generate this calculator's descriptors

   Trees       Indices       Help   
RDKit
Generated by Epydoc 3.0beta1 on Sat May 24 08:37:07 2008 http://epydoc.sourceforge.net