rdkit.Chem.FastSDMolSupplier.FastSDMolSupplier:
A wrapper around an SDMolSupplier that precomputes and stores
molecular indices (via text processing) to allow quick length
calculations and random access.
rdkit.ML.KNN.KNNModel.KNNModel:
This is a base class used by KNNClassificationModel
and KNNRegressionModel to represent a k-nearest neighbor predictor.
rdkit.Chem.Pharm2D.SigFactory.SigFactory:
SigFactory's are used by creating one, setting the relevant
parameters, then calling the GetSignature() method each time a
signature is required.
rdkit.ML.InfoTheory.rdInfoTheory.BitCorrMatGenerator:
A class to generate a pariwise correlation matrix between a list of bits
The mode of operation for this class is something like this
>>> cmg = BitCorrMatGenerator()
>>> cmg.SetBitList(blist)
>>> for fp in fpList:
>>> cmg.CollectVotes(fp)
>>> corrMat = cmg.GetCorrMatrix()
rdkit.Geometry.rdGeometry.Point3D:
A class to represent a three-dimensional point
The x, y, and z coordinates can be read and written using either attributes
(i.e.