pai | R Documentation |
The class is initialised with an identifier which is generally an ISO common name. Additional chemical information is retrieved from the internet if available.
An R6Class
generator object
chents::chent
-> pai
iso
ISO common name of the active ingredient according to ISO 1750
bcpc
Information retrieved from the BCPC compendium available online at <pesticidecompendium.bcpc.org> Creates a new instance of this R6 class.
chents::chent$add_PUF()
chents::chent$add_TP()
chents::chent$add_cwsat()
chents::chent$add_p0()
chents::chent$add_soil_degradation()
chents::chent$add_soil_ff()
chents::chent$add_soil_sorption()
chents::chent$add_transformation()
chents::chent$emf()
chents::chent$get_chyaml()
chents::chent$get_pubchem()
chents::chent$get_rdkit()
chents::chent$pdf()
chents::chent$png()
chents::chent$try_pubchem()
new()
This class is derived from chent. It makes it easy to create a chent from the ISO common name of a pesticide active ingredient, and additionally stores the ISO name as well as the complete result of querying the BCPC compendium using bcpc_query.
pai$new( iso, identifier = iso, smiles = NULL, inchikey = NULL, bcpc = TRUE, pubchem = TRUE, pubchem_from = "auto", rdkit = TRUE, template = NULL, chyaml = TRUE )
iso
The ISO common name to be used in the query of the BCPC compendium
identifier
Alternative identifier used for querying pubchem
clone()
The objects of this class are cloneable with this method.
pai$clone(deep = FALSE)
deep
Whether to make a deep clone.
# On Travis, we get a certificate validation error,
# likely because the system (xenial) is so old,
# therefore don't run this example on Travis
if (Sys.getenv("TRAVIS") == "") {
atr <- pai$new("atrazine")
print(atr)
if (!is.null(atr$Picture)) {
plot(atr)
}
}
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