/autodockr

R interface for Autodock Vina

Primary LanguageC++

Introduction

This is an R interface to allow calling Autodock Vina from whithin R. The package compile Vina and its dependencies upon installation

Installation

From GitHub using devtools:

In R console, type:

  library(devtools)
  install_github(repo="ahmohamed/autodockr")

From command line

You can download the package from github and use commandline to install the package using:

R CMD INSTALL autodockr

Usage

Currently there is a single function vina that accepts file paths for target proteins and ligands in PDBQT format. You can test run by:

library(autodockr)
example(vina)