An R6 class for pesticidal active ingredients and associated data

The class is initialised with an identifier which is generally an ISO common name. Additional chemical information is retrieved from the internet if available.

Format

An R6Class generator object

Super class

chents::chent -> pai

Public fields

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.

Methods

Public methods

• pai$new()

• pai$clone()

Inherited methods

• 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()

---

Method 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.

Usage

pai$new(
  iso,
  identifier = iso,
  smiles = NULL,
  inchikey = NULL,
  bcpc = TRUE,
  pubchem = TRUE,
  pubchem_from = "auto",
  rdkit = TRUE,
  template = NULL,
  chyaml = TRUE
)

Arguments

iso

The ISO common name to be used in the query of the BCPC compendium

identifier

Alternative identifier used for querying pubchem

---

Method clone()

The objects of this class are cloneable with this method.

Usage

pai$clone(deep = FALSE)

Arguments

deep

Whether to make a deep clone.

Examples

# 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)
}

}
#> BCPC:
#> PubChem:
#> Trying to get chemical information from RDKit using PubChem_Canonical SMILES
#> CCNC1=NC(=NC(=N1)Cl)NC(C)C
#> Did not find chyaml file ./atrazine.yaml

#> <pai> with ISO common name $iso atrazine 
#> <chent>
#> Identifier $identifier atrazine 
#> InChI Key $inchikey MXWJVTOOROXGIU-UHFFFAOYSA-N 
#> SMILES string $smiles:
#>            PubChem_Canonical 
#> "CCNC1=NC(=NC(=N1)Cl)NC(C)C" 
#> Molecular weight $mw: 215.7 
#> PubChem synonyms (up to 10):
#>  [1] "atrazine"     "1912-24-9"    "Gesaprim"     "Atranex"      "Oleogesaprim"
#>  [6] "Atazinax"     "Atrasine"     "Chromozin"    "Gesoprim"     "Hungazin"