diff options
Diffstat (limited to 'man')
| -rw-r--r-- | man/chent.Rd | 20 | ||||
| -rw-r--r-- | man/pai.Rd | 13 |
2 files changed, 27 insertions, 6 deletions
diff --git a/man/chent.Rd b/man/chent.Rd index a1a5fe8..d94452e 100644 --- a/man/chent.Rd +++ b/man/chent.Rd @@ -9,7 +9,20 @@ An \code{\link{R6Class}} generator object \description{ 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 and configured for use with PythonInR. +python bindings are installed. +} +\examples{ +oct <- chent$new("1-octanol", smiles = "CCCCCCCCO") +print(oct) +if (!is.null(oct$Picture)) { + plot(oct) +} + +caffeine <- chent$new("caffeine") +print(caffeine) +if (!is.null(caffeine$Picture)) { + plot(caffeine) +} } \keyword{data} \section{Public fields}{ @@ -25,8 +38,9 @@ python bindings are installed and configured for use with PythonInR. \item{\code{pubchem}}{List of information retreived from PubChem} -\item{\code{rdkit}}{List of information obtained with RDKit, if installed and -configured for use with PythonInR} +\item{\code{rdkit}}{List of information obtained with RDKit} + +\item{\code{mol}}{<rdkit.Chem.rdchem.Mol> object} \item{\code{svg}}{SVG code} @@ -11,6 +11,13 @@ An \code{\link{R6Class}} generator object The class is initialised with an identifier which is generally an ISO common name. Additional chemical information is retrieved from the internet if available. } +\examples{ +atr <- pai$new("atrazine") +print(atr) +if (!is.null(atr$Picture)) { + plot(atr) +} +} \keyword{data} \section{Super class}{ \code{\link[chents:chent]{chents::chent}} -> \code{pai} @@ -18,9 +25,9 @@ Additional chemical information is retrieved from the internet if available. \section{Public fields}{ \if{html}{\out{<div class="r6-fields">}} \describe{ -\item{\code{iso}}{ISO common name according to ISO 1750 as retreived from www.alanwood.net/pesticides} +\item{\code{iso}}{ISO common name according to ISO 1750 as retreived from pesticidecompendium.bcpc.org} -\item{\code{alanwood}}{List of information retreived from www.alanwood.net/pesticides} +\item{\code{bcpc}}{List of information retrieved from pesticidecompendium.bcpc.org} } \if{html}{\out{</div>}} } @@ -64,7 +71,7 @@ Additional chemical information is retrieved from the internet if available. smiles_source = "user", inchikey = NULL, inchikey_source = "user", - alanwood = TRUE, + bcpc = TRUE, pubchem = TRUE, pubchem_from = "auto", rdkit = TRUE, |