rdkit.ML.Data.Stats module — The RDKit 2016.09.1 documentation

# rdkit.ML.Data.Stats module

various statistical operations on data

`rdkit.ML.Data.Stats.` `FormCorrelationMatrix`(mat)

  form and return the covariance matrix

`rdkit.ML.Data.Stats.` `FormCovarianceMatrix`(mat)

  form and return the covariance matrix

`rdkit.ML.Data.Stats.` `GetConfidenceInterval`(sd, n, level=95)

`rdkit.ML.Data.Stats.` `MeanAndDev`(vect, sampleSD=1)

  returns the mean and standard deviation of a vector

`rdkit.ML.Data.Stats.` `PrincipalComponents`(mat, reverseOrder=1)

  do a principal components analysis

`rdkit.ML.Data.Stats.` `R2`(orig, residSum)

  returns the R2 value for a set of predictions

`rdkit.ML.Data.Stats.` `StandardizeMatrix`(mat)

  This is the standard subtract off the average and divide by the deviation standardization function.

  > Arguments

  > > - mat: a numpy array

  > Notes

  > > - in addition to being returned, _mat_ is modified in place, so beware

`rdkit.ML.Data.Stats.` `TransformPoints`(tFormMat, pts)

  transforms a set of points using tFormMat

  Arguments

  > - tFormMat: a numpy array
  > - pts: a list of numpy arrays (or a 2D array)

  Returns

  > a list of numpy arrays