aboutsummaryrefslogtreecommitdiff
path: root/man
diff options
context:
space:
mode:
authorJohannes Ranke <jranke@uni-bremen.de>2021-11-18 23:03:16 +0100
committerJohannes Ranke <jranke@uni-bremen.de>2021-11-18 23:03:16 +0100
commitae755fbb06c3dda0740e9bb9323fbdfe3f2788a4 (patch)
tree83775c62311c2b9dde8d5e9b4283cfd03b2d2b60 /man
parent898d598bcbb022ac767e0105e868798130f2c74c (diff)
Use reticulate instead of PythonInR, alanwood has moved
Because the pesticide compendium at alanwood.net has moved to bcpc.org, we need to depend on a development branch of webchem at the moment.
Diffstat (limited to 'man')
-rw-r--r--man/chent.Rd20
-rw-r--r--man/pai.Rd13
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}
diff --git a/man/pai.Rd b/man/pai.Rd
index 6a243ab..c27a8f5 100644
--- a/man/pai.Rd
+++ b/man/pai.Rd
@@ -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,

Contact - Imprint