diff options
Diffstat (limited to 'man')
| -rw-r--r-- | man/chent.Rd | 12 | ||||
| -rw-r--r-- | man/draw_svg.chent.Rd | 24 | ||||
| -rw-r--r-- | man/plot.chent.Rd | 23 |
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) +} + |