6 #ifndef BALL_QSAR_GPMODEL_H 7 #define BALL_QSAR_GPMODEL_H 9 #ifndef BALL_QSAR_KERNELMODEL_H 13 #ifndef BALL_QSAR_NONLINEARMODEL_H 38 EIGEN_MAKE_ALIGNED_OPERATOR_NEW
46 Eigen::VectorXd predict(
const vector<double>& substance,
bool transform=1);
49 double calculateStdErr();
51 void setParameters(vector<double>& v);
53 vector<double> getParameters()
const;
63 Eigen::VectorXd input_;
65 Eigen::RowVectorXd K_t_;
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