The goal of rcdklibs is to provide the CDK
jarfiles and thereby facilitate chemoinformatic analysis within the R
ecosystem. The primary consumer of rcdklibs is the
rcdk package but all of CDK’s
functionality can be accessed by the standard
rJava API. The libs provided
in this release correspond to the 2.9
Release
# Example
library(rcdklibs)
# atm_container class
atm_container <- J("org/openscience/cdk/AtomContainer")
# instance of class
ac1 <- new(atm_container)
# call method (reflective). slow but easy to program/use.
ac1$atoms()
# call method example (static). Cumbersome to program but needed for Java speed.
.jcall(atom, "Ljavax/vecmath/Point3d;", "getPoint3d")
You can install the released version of rcdklibs from CRAN with:
install.packages("rcdklibs")And the development version from GitHub with:
# install.packages("devtools")
devtools::install_github("https://github.com/CDK-R/rcdklibs")