rcdk
If you use devtools, installing the packages can be done by
library(devtools)
install_github("rajarshi/rcdklibs")
install_github("rajarshi/cdkr", subdir="rcdk")Otherwise if you prefer the command line
cd /tmp/
git clone git@github.com:rajarshi/rcdklibs.git
R CMD INSTALL rcdklibs
git clone git@github.com:rajarshi/cdkr.git
cd cdkr/rcdkjar
ant clean jar
cd ../
R CMD INSTALL rcdk
Before performing the install, you should have the following dependencies installed:
- rJava
- fingerprint
- png
- RUnit
- Java JDK >= 1.8
For the png package, I have tested png-0.1-7
Some users have reported that rcdk methods (such as parse.smiles) are returning errors related to class not found or class version mismatch. This can happen when you are using a prepackaged version of rJava from CRAN and is caused by that package not finding the correct JRE home if you have multiple Java versions installed. In such a case, reinstalling rJava from sources appears to resolve this issue. See this discussion.
Installing Java
rCDK uses the CDK library that requires the Java JDK >= 1.8. In order to install rCDK, this requirement must be satisfied. You can check your java version on the command line as follows:
> java -version
> java version "1.8.0"
If your version is not 1.8 you may need to download and install a more recent installation of JAVA. If you have multiple versions of JAVA you may be using an older version. On Mac OSX, for example, the latest OS installs JAVA 1.6 and you will need to reconfigure your JAVA install. You can try the following:
# set the java version
R CMD javareconf # or ....
sudo R CMD javareconf
# re install fromfrom R
install.packages('rJava', type="source")
Further informaiton about R's use of Java can be found here.