diff options
Diffstat (limited to 'man/pai.Rd')
| -rw-r--r-- | man/pai.Rd | 39 |
1 files changed, 27 insertions, 12 deletions
@@ -1,6 +1,5 @@ % Generated by roxygen2: do not edit by hand % Please edit documentation in R/chent.R -\docType{class} \name{pai} \alias{pai} \title{An R6 class for pesticidal active ingredients and associated data} @@ -8,9 +7,11 @@ An \code{\link{R6Class}} generator object } \description{ -The class is initialised with an identifier which is generally -an ISO common name. Additional chemical information is retrieved from the -internet if available. +This class is derived from \link{chent}. It makes it easy +to create a \link{chent} from the ISO common name of a pesticide active +ingredient, and additionally stores the ISO name as well as +the complete result of querying the BCPC compendium using +\link[webchem:bcpc_query]{bcpc_query}. } \examples{ # On Travis, we get a certificate validation error, @@ -35,8 +36,7 @@ if (!is.null(atr$Picture)) { \item{\code{iso}}{ISO common name of the active ingredient according to ISO 1750} \item{\code{bcpc}}{Information retrieved from the BCPC compendium available online -at <pesticidecompendium.bcpc.org> -Creates a new instance of this \link[R6:R6Class]{R6} class.} +at <pesticidecompendium.bcpc.org>} } \if{html}{\out{</div>}} } @@ -72,11 +72,6 @@ Creates a new instance of this \link[R6:R6Class]{R6} class.} \if{html}{\out{<a id="method-pai-new"></a>}} \if{latex}{\out{\hypertarget{method-pai-new}{}}} \subsection{Method \code{new()}}{ -This class is derived from \link{chent}. It makes it easy -to create a \link{chent} from the ISO common name of a pesticide active -ingredient, and additionally stores the ISO name as well as -the complete result of querying the BCPC compendium using -\link[webchem:bcpc_query]{bcpc_query}. \subsection{Usage}{ \if{html}{\out{<div class="r">}}\preformatted{pai$new( iso, @@ -88,7 +83,7 @@ the complete result of querying the BCPC compendium using pubchem_from = "auto", rdkit = TRUE, template = NULL, - chyaml = TRUE + chyaml = FALSE )}\if{html}{\out{</div>}} } @@ -99,6 +94,26 @@ the complete result of querying the BCPC compendium using BCPC compendium} \item{\code{identifier}}{Alternative identifier used for querying pubchem} + +\item{\code{smiles}}{Optional user provided SMILES code} + +\item{\code{inchikey}}{Optional user provided InChI Key} + +\item{\code{bcpc}}{Should the BCPC compendium be queried?} + +\item{\code{pubchem}}{Should an attempt be made to retrieve chemical +information from PubChem via the webchem package?} + +\item{\code{pubchem_from}}{Possibility to select the argument +that is used to query pubchem} + +\item{\code{rdkit}}{Should an attempt be made to retrieve chemical +information from a local rdkit installation via python +and the reticulate package?} + +\item{\code{template}}{An optional SMILES code to be used as template for RDKit} + +\item{\code{chyaml}}{Should we look for a identifier.yaml file in the working} } \if{html}{\out{</div>}} } |