Printing method for ppp objects (plant protection products)
+ Source:R/chent.R
+ print.ppp.RdPrinting method for ppp objects (plant protection products)
+Usage
+# S3 method for class 'ppp'
+print(x, ...)From 7dadaf3fe9793afe7264125edc4e1f1ccd806dc0 Mon Sep 17 00:00:00 2001
From: Johannes Ranke
new()Creates a new instance of this R6 class.
Creates a new instance of this R6 class.
+Try to get chemical information from PubChem
@@ -216,8 +217,7 @@ and the reticulate package?chyamlShould we look for a identifier.yaml file in the working -directory? -Try to get chemical information from PubChem
pubchem_cidCID -Get chemical information from RDKit if available
CID
get_rdkit()Get chemical information from RDKit if available +Obtain information from a YAML file
@@ -274,8 +273,7 @@ Get chemical information from RDKit if availabletemplateOptional template specified as a SMILES code -Obtain information from a YAML file
An optional SMILES code to be used as template for RDKit
p0The vapour pressure in Pa
The vapour pressure in Pa +Add a water solubility
TremarkA remark -Add a water solubility
A remark
cwsatThe water solubility in mg/L
The water solubility in mg/L +Add a plant uptake factor
TpHThe pH value
pH value
sourceremarkA remark -Add a plant uptake factor
A remark
smilesA SMILES code for defining a chent object
Optional user provided SMILES code
pubchempagesThe page from which the information was taken
The pages from which the information was taken
The formation fraction(s)
remarkA remark
sourceAn acronym specifying the source of the information
pageThe page from which the information was taken
KfsoilsNames of the soils
KfThe sorption constant in L/kg, either linear (then N is 1)
or according to Freundlich
The Freundlich exponent
typeThe soil type
pH_origThe pH stated in the study
pH_mediumThe medium in which this pH was measured
pH_H2OThe pH extrapolated to pure water
perc_OCThe percentage of organic carbon in the soil
perc_clayThe percentage of clay in the soil
CECThe cation exchange capacity -Write a PDF image of the structure
The cation exchange capacity
remarkA remark
sourceAn acronym specifying the source of the information
pageThe page from which the information was taken
pdf()Write a PDF image of the structure +Write a PNG image of the structure
chent$pdf(
file = paste0(self$identifier, ".pdf"),
@@ -691,8 +736,7 @@ Write a PDF image of the structure
template
-A template expressed as SMILES to use in RDKit
-Write a PNG image of the structure
+An optional SMILES code to be used as template for RDKit
antialiasPassed to png -Write an EMF image of the structure using emf
fileThe file to write to
dirThe directory to write the file to
antialiasPassed to png
emf()Write an EMF image of the structure using emf
chent$emf(file = paste0(self$identifier, ".emf"), dir = "structures/emf")oct <- chent$new("1-octanol", smiles = "CCCCCCCCO", pubchem = FALSE)
#> Trying to get chemical information from RDKit using user SMILES
#> CCCCCCCCO
-#> Did not find chyaml file ./1-octanol.yaml
print(oct)
#> <chent>
#> Identifier $identifier 1-octanol
@@ -779,7 +832,6 @@ Write an EMF image of the structure using #> PubChem:
#> Trying to get chemical information from RDKit using PubChem_Canonical SMILES
#> CN1C=NC2=C1C(=O)N(C(=O)N2C)C
-#> Did not find chyaml file ./caffeine.yaml
print(caffeine)
#> <chent>
#> Identifier $identifier caffeine
diff --git a/docs/reference/draw_svg.chent.html b/docs/reference/draw_svg.chent.html
index 6a6741f..2545578 100644
--- a/docs/reference/draw_svg.chent.html
+++ b/docs/reference/draw_svg.chent.html
@@ -7,7 +7,7 @@
chents
- 0.3.6
+ 0.3.7
The class is initialised with an identifier which is generally -an ISO common name. Additional chemical information is retrieved from the -internet if available.
+This class is derived from chent. It makes it easy +to create a chent from the ISO common name of a pesticide active +ingredient, and additionally stores the ISO name as well as +the complete result of querying the BCPC compendium using +bcpc_query.
bcpcInformation retrieved from the BCPC compendium available online -at <pesticidecompendium.bcpc.org> -Creates a new instance of this R6 class.
chents::chent$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,
@@ -107,7 +109,7 @@ the complete result of querying the BCPC compendium using
pubchem_from = "auto",
rdkit = TRUE,
template = NULL,
- chyaml = TRUE
+ chyaml = FALSE
)Alternative identifier used for querying pubchem
smilesOptional user provided SMILES code
inchikeyOptional user provided InChI Key
bcpcShould the BCPC compendium be queried?
pubchemShould an attempt be made to retrieve chemical +information from PubChem via the webchem package?
pubchem_fromPossibility to select the argument +that is used to query pubchem
rdkitShould an attempt be made to retrieve chemical +information from a local rdkit installation via python +and the reticulate package?
templateAn optional SMILES code to be used as template for RDKit
chyamlShould we look for a identifier.yaml file in the working
#> <pai> with ISO common name $iso atrazine
#> <chent>
diff --git a/docs/reference/plot.chent-1.png b/docs/reference/plot.chent-1.png
index c895eb3..36b02fa 100644
Binary files a/docs/reference/plot.chent-1.png and b/docs/reference/plot.chent-1.png differ
diff --git a/docs/reference/plot.chent.html b/docs/reference/plot.chent.html
index 8bbc81c..9ed70e1 100644
--- a/docs/reference/plot.chent.html
+++ b/docs/reference/plot.chent.html
@@ -7,7 +7,7 @@
chents
- 0.3.6
+ 0.3.7
...Identifiers of the active ingredients
concentrationsConcentrations of the active ingredients
concentration_unitsDefaults to g/L
densityThe density
density_unitsDefaults to g/L -Printing method
nameThe name of the product
print()...Identifiers of the active ingredients
concentrationsConcentrations of the active ingredients
concentration_unitsDefaults to g/L
densityThe density
density_unitsDefaults to g/L
clone()The objects of this class are cloneable with this method.
deepWhether to make a deep clone.