https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5748834/
ezqsar_f {ezqsar}
Description
This function can easily create a MLR-QSAR model from a proper set of compounds.
Usage:
ezqsar_f(SDFfile, activityfile, propertyfield = "title", propertyfield_newset = "title", propertyfield_newset2 = "title", Nofdesc = 6, correlation = 1, partition = 0.8, des_sel_meth = "forward", testset = 0, newdataset = 0, newdataset2 = 0, activity = 0, Cutoff = 3)
Important note: It depends on four packages: caret, fingerprint, leaps and rcdk. Update Java environment on your system. Use the R version according to the architecture of your operating system (32x or 64x, tested on R 3.5.3).
To test the installation try:
library (ezqsar)
example (ezqsar_f)
It can be installed by one of the following methods in R:
1- (recommended, tested on R 3.5.3)
install.packages("devtools")
devtools::install_github("shamsaraj/ezqsar")
2-
setwd("D:/")#set a working directory
download.file(url="https://github.com/shamsaraj/ezqsar", destfile="ezqsar-master.zip")
unzip("ezqsar-master.zip")
system("R CMD build ezqsar-master")
install.packages("ezqsar_0.8.0.tar.gz", repos = NULL)
3-
Download ezqsar-master.zip file from "clone or download" link in https://github.com/shamsaraj/ezqsar
setwd("D:/")#set the path to the download folder
unzip("ezqsar-master.zip")
system("R CMD build ezqsar-master")
install.packages("ezqsar_0.8.0.tar.gz", repos = NULL)