From f908377f1de2e04ca3720d10084169c46a477ce2 Mon Sep 17 00:00:00 2001 From: Johannes Ranke Date: Mon, 28 Sep 2015 21:34:23 +0200 Subject: Several changes heading for a release to the public - Add tests - Add staticdocs - Documentation improvements - Several small code improvements --- man/chent.Rd | 12 ++++++++++-- 1 file changed, 10 insertions(+), 2 deletions(-) (limited to 'man/chent.Rd') diff --git a/man/chent.Rd b/man/chent.Rd index c42863d..da68b56 100644 --- a/man/chent.Rd +++ b/man/chent.Rd @@ -9,8 +9,9 @@ chent } \description{ -The class is initialised with an identifier. Chemical information is retrieved -from the internet. +The class is initialised with an identifier. Chemical information is retrieved from +the internet. Additionally, it can be generated using RDKit if RDKit and its +python bindings are installed. } \section{Fields}{ @@ -26,11 +27,18 @@ from the internet. \item{\code{pubchem}}{List of information retreived from PubChem} \item{\code{rdkit}}{List of information obtained with RDKit} + +\item{\code{Picture}}{Graph as a \code{\link{picture}} object obtained using grImport} }} \examples{ oct <- chent$new("1-octanol", smiles = "CCCCCCCCO") oct$try_pubchem() print(oct) +plot(oct) +caffeine <- chent$new("caffeine", source = "pubchem") +print(caffeine) +caffeine$get_rdkit() +plot(caffeine) } \keyword{data} -- cgit v1.2.1