Package rdkit :: Package ML :: Package Data :: Module MLData :: Class MLQuantDataSet
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Class MLQuantDataSet

source code

object --+    
         |    
 MLDataSet --+
             |
            MLQuantDataSet

a data set for holding quantized data


**Note**

  this is intended to be a read-only data structure
  (i.e. after calling the constructor you cannot touch it)

**Big differences to MLDataSet**

  1) data are stored in a numpy array since they are homogenous

  2) results are assumed to be quantized (i.e. no qBounds entry is required)

Instance Methods [hide private]
 
_CalcNPossible(self, data)
calculates the number of possible values of each variable
source code
 
GetNamedData(self)
returns a list of named examples
source code
 
GetAllData(self)
returns a *copy* of the data
source code
 
GetInputData(self)
returns the input data
source code
 
GetResults(self)
Returns the result fields from each example
source code
 
__init__(self, data, nVars=None, nPts=None, nPossibleVals=None, qBounds=None, varNames=None, ptNames=None, nResults=1)
Constructor
source code

Inherited from MLDataSet: AddPoint, AddPoints, GetNPossibleVals, GetNPts, GetNResults, GetNVars, GetPtNames, GetQuantBounds, GetVarNames, __getitem__, __setitem__

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Properties [hide private]

Inherited from object: __class__

Method Details [hide private]

_CalcNPossible(self, data)

source code 
calculates the number of possible values of each variable

**Arguments**

   -data: a list of examples to be used

**Returns**

   a list of nPossible values for each variable

Overrides: MLDataSet._CalcNPossible

GetNamedData(self)

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returns a list of named examples

**Note**

  a named example is the result of prepending the example
   name to the data list

Overrides: MLDataSet.GetNamedData

GetAllData(self)

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returns a *copy* of the data

    

Overrides: MLDataSet.GetAllData

GetInputData(self)

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returns the input data

**Note**

  _inputData_ means the examples without their result fields
   (the last _NResults_ entries)

Overrides: MLDataSet.GetInputData

GetResults(self)

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Returns the result fields from each example

    

Overrides: MLDataSet.GetResults

__init__(self, data, nVars=None, nPts=None, nPossibleVals=None, qBounds=None, varNames=None, ptNames=None, nResults=1)
(Constructor)

source code 
Constructor

**Arguments**

  - data: a list of lists containing the data. The data are copied, so don't worry
        about us overwriting them.

  - nVars: the number of variables

  - nPts: the number of points

  - nPossibleVals: an list containing the number of possible values
                 for each variable (should contain 0 when not relevant)
                 This is _nVars_ long

  - qBounds: a list of lists containing quantization bounds for variables
           which are to be quantized (note, this class does not quantize
           the variables itself, it merely stores quantization bounds.
           an empty sublist indicates no quantization for a given variable
           This is _nVars_ long

  - varNames: a list of the names of the variables.
           This is _nVars_ long

  - ptNames: the names (labels) of the individual data points
     This is _nPts_ long

  - nResults: the number of results columns in the data lists.  This is usually
              1, but can be higher.

Overrides: object.__init__