diff options
| -rw-r--r-- | R/chent.R | 3 | ||||
| -rw-r--r-- | README.md | 35 | ||||
| -rw-r--r-- | _pkgdown.yml | 3 |
3 files changed, 37 insertions, 4 deletions
@@ -42,9 +42,6 @@ #' @examples #' oct <- chent$new("1-octanol", smiles = "CCCCCCCCO", pubchem = FALSE) #' print(oct) -#' if (!is.null(oct$Picture)) { -#' plot(oct) -#' } #' #' caffeine <- chent$new("caffeine") #' print(caffeine) @@ -1,5 +1,7 @@ # chents +[](https://pkgdown.jrwb.de/chents/) +[](https://jranke.r-universe.dev/chents) [](https://app.travis-ci.com/jranke/chents) [](https://app.codecov.io/gh/jranke/chents) @@ -15,8 +17,39 @@ package information is computed and a 2D graph can be plotted - Additional information can be read from a local .yaml file +## Installation + +You can conveniently install chents from the repository kindly made available by the +R-Universe project: + +``` +install.packages("chents", + repos = c("https://jranke.r-universe.dev", "https://cran.r-project.org")) +``` + +In order to profit from the chemoinformatics, you need to install RDKit and its +python bindings. On a Debian type Linux distribution, just use + +``` +sudo apt install python3-rdkit +``` +If you use this package on Windows or MacOS, I would be happy to include +installation instructions here if you share them with me, e.g. via a Pull +Request. + +## Configuration of the Python version to use + +On Debian type Linux distributions, you can use the following line in your +global or project specific `.Rprofile` file to tell the `reticulate` package to +use the system Python version that will find the RDKit installed in the system +location. + +``` +Sys.setenv(RETICULATE_PYTHON="/usr/bin/python3") +``` + ## Examples Some examples are available from the -[reference on jrwb.de](https://pkgdown.jrwb.de/chents/reference). +[reference on jrwb.de](https://pkgdown.jrwb.de/chents/reference). diff --git a/_pkgdown.yml b/_pkgdown.yml index cd10077..7f712b4 100644 --- a/_pkgdown.yml +++ b/_pkgdown.yml @@ -17,3 +17,6 @@ reference: - print.chent - print.pai - print.ppp + +news: + cran_dates: false |