knitr::opts_chunk$set( collapse = TRUE, comment = "#>", fig.path = "man/figures/README-", out.width = "100%" )
The goal of rcdklibs is to provide the CDK jarfiles
and thereby facilitate chemoinformatic analysis within the R ecosystem. The
primary consumer of rcdklibs
is the rcdk package
but all of CDK's functionality can be accessed by the standard rJava
API. The libs provided in this release correspond to the 2.9 Release
# Example library(rcdklibs) # atm_container class atm_container <- J("org/openscience/cdk/AtomContainer") # instance of class ac1 <- new(atm_container) # call method (reflective). slow but easy to program/use. ac1$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")
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