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