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-rw-r--r--man/chent.Rd12
-rw-r--r--man/draw_svg.chent.Rd24
-rw-r--r--man/plot.chent.Rd23
3 files changed, 57 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}
diff --git a/man/draw_svg.chent.Rd b/man/draw_svg.chent.Rd
new file mode 100644
index 0000000..87234a1
--- /dev/null
+++ b/man/draw_svg.chent.Rd
@@ -0,0 +1,24 @@
+% Generated by roxygen2 (4.1.1): do not edit by hand
+% Please edit documentation in R/chent.R
+\name{draw_svg.chent}
+\alias{draw_svg.chent}
+\title{Draw SVG graph from a chent object using RDKit}
+\usage{
+draw_svg.chent(x, width = 300, height = 150,
+ filename = paste0(names(x$identifier), ".svg"), subdir = "svg")
+}
+\arguments{
+\item{x}{The chent object to be plotted}
+
+\item{width}{The desired width in pixels}
+
+\item{height}{The desired height in pixels}
+
+\item{filename}{The filename}
+
+\item{subdir}{The path to which the file should be written}
+}
+\description{
+Draw SVG graph from a chent object using RDKit
+}
+
diff --git a/man/plot.chent.Rd b/man/plot.chent.Rd
new file mode 100644
index 0000000..f2e7572
--- /dev/null
+++ b/man/plot.chent.Rd
@@ -0,0 +1,23 @@
+% Generated by roxygen2 (4.1.1): do not edit by hand
+% Please edit documentation in R/chent.R
+\name{plot.chent}
+\alias{plot.chent}
+\title{Plot method for chent objects}
+\usage{
+\method{plot}{chent}(x, ...)
+}
+\arguments{
+\item{x}{The chent object to be plotted}
+
+\item{...}{Further arguments passed to \code{\link{grid.picture}}}
+}
+\description{
+Plot method for chent objects
+}
+\examples{
+caffeine <- chent$new("caffeine", source = "pubchem")
+print(caffeine)
+caffeine$get_rdkit()
+plot(caffeine)
+}
+

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