rdkit.ML.Data.Stats module — The RDKit 2025.09.6 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