OEMath Examples

The following table lists the currently available OEMath examples:

Program

Description

docking

Fitting model with kernel PLS

Fitting model with kernel PLS

The following code example shows how to fit a kernel PLS model. The input descriptors matrix must be symmetric for fitting with kernel PLS.

See also

Listing 1: Fitting model with kernel PLS

/*
(C) 2021 OpenEye Scientific Software Inc. All rights reserved.

TERMS FOR USE OF SAMPLE CODE The software below ("Sample Code") is
provided to current licensees or subscribers of OpenEye products or
SaaS offerings (each a "Customer").
Customer is hereby permitted to use, copy, and modify the Sample Code,
subject to these terms. OpenEye claims no rights to Customer's
modifications. Modification of Sample Code is at Customer's sole and
exclusive risk. Sample Code may require Customer to have a then
current license or subscription to the applicable OpenEye offering.
THE SAMPLE CODE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
EXPRESS OR IMPLIED.  OPENEYE DISCLAIMS ALL WARRANTIES, INCLUDING, BUT
NOT LIMITED TO, WARRANTIES OF MERCHANTABILITY, FITNESS FOR A
PARTICULAR PURPOSE AND NONINFRINGEMENT. In no event shall OpenEye be
liable for any damages or liability in connection with the Sample Code
or its use.
*/
/****************************************************************************
* OEKernelPLS Example
****************************************************************************/
#include "openeye.h"
#include "oesystem.h"
#include "oechem.h"
#include "oemath.h"


int main()
{
  OEMath::OESquareMatrix kernel(4);
  kernel.SetRowData(0, std::vector<double>({ 2686.9, 549.35, 509.31, 456.37 }));
  kernel.SetRowData(1, std::vector<double>({ 549.12, 2815.15, 2433.03, 496.09 }));
  kernel.SetRowData(2, std::vector<double>({ 509.11, 2432.17, 2804.49, 356.28 }));
  kernel.SetRowData(3, std::vector<double>({ 456.36, 496.24, 356.27, 3643.08 }));

  std::vector<double> response = {4.25, 6.62, 5.28, 8.10};

  OEMath::OEKernelPLS pls;
  pls.Fit(kernel, response, 1);
  double pred_value = pls.Predict(std::vector<double>({ 2686.9, 549.35, 509.31, 456.37 }));
  std::cout << "Actual: " << 4.25 << " predicted: " << pred_value << std::endl;

  return 0;
}

Download code

kpls.cpp