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author | Johannes Ranke <jranke@uni-bremen.de> | 2015-09-28 21:34:23 +0200 |
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committer | Johannes Ranke <jranke@uni-bremen.de> | 2015-09-28 22:10:56 +0200 |
commit | f908377f1de2e04ca3720d10084169c46a477ce2 (patch) | |
tree | 439bd00dec3a988f76ff74fd5ee652f55b17d061 /man/chent.Rd | |
parent | 1df33dbb3d310f94ccddbf57906e12bd6fa93c3f (diff) |
Several changes heading for a release to the public
- Add tests
- Add staticdocs
- Documentation improvements
- Several small code improvements
Diffstat (limited to 'man/chent.Rd')
-rw-r--r-- | man/chent.Rd | 12 |
1 files changed, 10 insertions, 2 deletions
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} |