README.md

In shamsaraj/ezqsar: An Easy Solution to Build QSAR Models

ezqsar

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)

shamsaraj/ezqsar documentation built on Dec. 3, 2019, 4:03 p.m.