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 according to ISO 1750 as retreived from pesticidecompendium.bcpc.org

bcpc

List of information retrieved from pesticidecompendium.bcpc.org

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()

Usage

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

---

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"     "Oleogesaprim" "Chromozin"   
#>  [6] "Aktikon"      "Atrazin"      "Argezin"      "Atazinax"     "Atranex"