fitting: Performance of selected model

In DEMOVA: DEvelopment (of Multi-Linear QSPR/QSAR) MOdels VAlidated using Test Set

Description

Perform a multi linear regression between property and previously selected descriptors (using select_MLR function).
Calculate R2 coefficient and the predicted values from the MLR. Trace the graph experimental values vs predicted values.

Usage

fitting(mydata, n, property)

Arguments

mydata	Dataframe containing names and values of response and descriptors
n	Number of selected descriptors of the regression (determined using select_MLR function)
property	Name of the studied proterty

Value

prediction_TrainSet_Y.csv	File containing prediction obtained using the fitting
Y_TrainingSet.tiff	Image representing experimental values vs predicted values for the training set
fit	lm object return by the function

Examples

# First run select_MLR to define n
# y<-data[,2]
# mydata<-cbind(y,MLR)
# fit<-fitting(data,dim(MLR)[2],"Name of property")

DEMOVA documentation built on May 2, 2019, 2:09 a.m.