Package rdkit :: Package ML :: Package Descriptors :: Module MoleculeDescriptors :: Class MolecularDescriptorCalculator
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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
 
_findVersions(self)
returns a tuple of the versions of the descriptor calculators
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
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GetDescriptorSummaries(self)
returns a tuple of summaries for the descriptors this calculator generates
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GetDescriptorFuncs(self)
returns a tuple of the functions used to generate this calculator's descriptors
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GetDescriptorVersions(self)
returns a tuple of the versions of the descriptor calculators
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 functions in the rdkit.Chem.Descriptors module

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