From 79123acfdd9a9b905a5b177e2b7aa0d604e52267 Mon Sep 17 00:00:00 2001
From: Johannes Ranke The class is initialised with an identifier. Chemical information is retrieved from
the internet. Additionally, it can be generated using RDKit if RDKit and its
-python bindings are installed and configured for use with PythonInR. An The identifier that was used to initiate the object, with attribute 'source' InChI Key, with attribute 'source' SMILES code, with attribute 'source' Molecular weight, with attribute 'source' List of information retreived from PubChem List of information obtained with RDKit, if installed and
-configured for use with PythonInR SVG code Graph as a Font size as extracted from the intermediate PostScript file Height of the MediaBox in the pdf after cropping Vapour pressure in Pa Water solubility in mg/L List of information obtained from a YAML file Dataframe of modelling DT50 values Dataframe of formation fractions Dataframe of soil sorption data Plant uptake factor InChI Key, with attribute 'source' SMILES code, with attribute 'source' Molecular weight, with attribute 'source' List of information retreived from PubChem List of information obtained with RDKit <rdkit.Chem.rdchem.Mol> object SVG code Graph as a Font size as extracted from the intermediate PostScript file Height of the MediaBox in the pdf after cropping Vapour pressure in Pa Water solubility in mg/L List of information obtained from a YAML file Dataframe of modelling DT50 values Dataframe of formation fractions Dataframe of soil sorption data Plant uptake factorchent
-
+
+
Format
R6Class
generator objectFields
+ Public fields
-
-
+
+
+identifier
inchikey
smiles
mw
pubchem
rdkit
svg
Picture
picture
object obtained using grImportPict_font_size
pdf_height
p0
cwsat
chyaml
soil_degradation
soil_ff
soil_sorption
PUF
inchikey
smiles
mw
pubchem
rdkit
mol
svg
Picture
picture
object obtained using grImportPict_font_size
pdf_height
p0
cwsat
chyaml
soil_degradation
soil_ff
soil_sorption
PUF
new()
chent$new( + identifier, + smiles = NULL, + smiles_source = "user", + inchikey = NULL, + inchikey_source = "user", + pubchem = TRUE, + pubchem_from = c("name", "smiles", "inchikey"), + rdkit = TRUE, + template = NULL, + chyaml = TRUE +)
try_pubchem()
chent$try_pubchem(query, from = "name")
get_pubchem()
chent$get_pubchem(pubchem_cid)
get_rdkit()
chent$get_rdkit(template = NULL)
get_chyaml()
chent$get_chyaml( + repo = c("wd", "local", "web"), + chyaml = paste0(URLencode(self$identifier), ".yaml") +)
add_p0()
chent$add_p0(p0, T = NA, source = NA, page = NA, remark = "")
add_cwsat()
chent$add_cwsat(cwsat, T = NA, pH = NA, source = NA, page = NA, remark = "")
add_PUF()
chent$add_PUF( + PUF = 0, + source = "focus_generic_gw_2014", + page = 41, + remark = "Conservative default value" +)
add_TP()
chent$add_TP(x, smiles = NULL, pubchem = FALSE)
add_transformation()
chent$add_transformation( + study_type, + TP_identifier, + max_occurrence, + remark = "", + source = NA, + pages = NA +)
add_soil_degradation()
chent$add_soil_degradation( + soils, + DT50_mod, + DT50_mod_ref, + type = NA, + country = NA, + pH_orig = NA, + pH_medium = NA, + pH_H2O = NA, + perc_OC = NA, + temperature = NA, + moisture = NA, + category = "lab", + formulation = NA, + model = NA, + chi2 = NA, + remark = "", + source, + page = NA +)
add_soil_ff()
chent$add_soil_ff(target, soils, ff = 1, remark = "", source, page = NA)
add_soil_sorption()
chent$add_soil_sorption( + soils, + Kf, + Kfoc, + N, + type = NA, + pH_orig = NA, + pH_medium = NA, + pH_H2O = NA, + perc_OC = NA, + perc_clay = NA, + CEC = NA, + remark = "", + source, + page = NA +)
pdf()
chent$pdf( + file = paste0(self$identifier, ".pdf"), + dir = "structures/pdf", + template = NULL +)
png()
chent$png( + file = paste0(self$identifier, ".png"), + dir = "structures/png", + antialias = "gray" +)
emf()
chent$emf(file = paste0(self$identifier, ".emf"), dir = "structures/emf")
clone()
The objects of this class are cloneable with this method.
chent$clone(deep = FALSE)
deep
Whether to make a deep clone.
- + + + diff --git a/docs/reference/draw_svg.chent.html b/docs/reference/draw_svg.chent.html index 582aa0c..1805ff1 100644 --- a/docs/reference/draw_svg.chent.html +++ b/docs/reference/draw_svg.chent.html @@ -8,21 +8,29 @@oct <- chent$new("1-octanol", smiles = "CCCCCCCCO")#>#>#>#>#> -#>-#>#>-#>#>print(oct)#> <chent> ++#> [1] "caffeine" "58-08-2" +#> [3] "1,3,7-Trimethylxanthine" "Guaranine" +#> [5] "Thein" "Methyltheobromine" +#> [7] "Cafeina" "Theine" +#> [9] "Koffein" "Mateina"oct <- chent$new("1-octanol", smiles = "CCCCCCCCO") +#>#>+#>#>#> <chent> #> Identifier $identifier 1-octanol #> InChI Key $inchikey KBPLFHHGFOOTCA-UHFFFAOYSA-N #> SMILES string $smiles: @@ -157,12 +379,16 @@ configured for use with PythonInR #> "CCCCCCCCO" "CCCCCCCCO" #> Molecular weight $mw: 130.2 #> PubChem synonyms (up to 10): -#> [1] "957" "1-octanol" "Octan-1-ol" "octanol" -#> [5] "111-87-5" "N-octanol" "Capryl alcohol" "Octyl alcohol" -#> [9] "caprylic alcohol" "n-Octyl alcohol"caffeine <- chent$new("caffeine")#>#>#>#>#>-#>#>print(caffeine)#> <chent> +#> [1] "1-octanol" "Octan-1-ol" "octanol" "111-87-5" +#> [5] "N-octanol" "Octyl alcohol" "Capryl alcohol" "caprylic alcohol" +#> [9] "n-Octyl alcohol" "Heptyl carbinol"+caffeine <- chent$new("caffeine") +#>#>+#>#>#> <chent> #> Identifier $identifier caffeine #> InChI Key $inchikey RYYVLZVUVIJVGH-UHFFFAOYSA-N #> SMILES string $smiles: @@ -170,41 +396,39 @@ configured for use with PythonInR #> "CN1C=NC2=C1C(=O)N(C(=O)N2C)C" #> Molecular weight $mw: 194.2 #> PubChem synonyms (up to 10): -#> [1] "2519" "caffeine" -#> [3] "58-08-2" "Guaranine" -#> [5] "1,3,7-Trimethylxanthine" "Thein" -#> [7] "Cafeina" "Methyltheobromine" -#> [9] "Koffein" "Mateina"
Draw SVG graph from a chent object using RDKit
-draw_svg.chent(x, width = 300, height = 150, - filename = paste0(names(x$identifier), ".svg"), subdir = "svg")- +
draw_svg.chent( + x, + width = 300, + height = 150, + filename = paste0(names(x$identifier), ".svg"), + subdir = "svg" +)+
The path to which the file should be written |
The class is initialised with an identifier which is generally an ISO common name. Additional chemical information is retrieved from the internet if available.
-pai
-
+
+
An R6Class
generator object
chents::chent
-> pai
iso
ISO common name according to ISO 1750 as retreived from pesticidecompendium.bcpc.org
bcpc
List of information retrieved from pesticidecompendium.bcpc.org
iso
ISO common name according to ISO 1750 as retreived from www.alanwood.net/pesticides
alanwood
List of information retreived from www.alanwood.net/pesticides
Inherited methods
+
+
+
new()
pai$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 +)
clone()
The objects of this class are cloneable with this method.
pai$clone(deep = FALSE)
deep
Whether to make a deep clone.
- + + + diff --git a/docs/reference/plot.chent-1.png b/docs/reference/plot.chent-1.png index a1798d9..330f0a5 100644 Binary files a/docs/reference/plot.chent-1.png and b/docs/reference/plot.chent-1.png differ diff --git a/docs/reference/plot.chent.html b/docs/reference/plot.chent.html index fddd2e8..62bf38f 100644 --- a/docs/reference/plot.chent.html +++ b/docs/reference/plot.chent.html @@ -8,21 +8,29 @@atr <- pai$new("atrazine")#>#>#>#>#>#>#>-#>#>print(atr)#> <pai> with ISO common name $iso atrazine ++#> [1] "atrazine" "1912-24-9" "Gesaprim" "Oleogesaprim" "Chromozin" +#> [6] "Aktikon" "Atrazin" "Argezin" "Atazinax" "Atranex"atr <- pai$new("atrazine") +#>#>#>+#>#>#> <pai> with ISO common name $iso atrazine #> <chent> #> Identifier $identifier atrazine #> InChI Key $inchikey MXWJVTOOROXGIU-UHFFFAOYSA-N @@ -138,36 +209,36 @@ Additional chemical information is retrieved from the internet if available. #> "CCNC1=NC(=NC(=N1)Cl)NC(C)C" #> Molecular weight $mw: 215.7 #> PubChem synonyms (up to 10): -#> [1] "2256" "atrazine" "1912-24-9" "Gesaprim" "Chromozin" -#> [6] "Oleogesaprim" "Aktikon" "Argezin" "Atazinax" "Atranex"
Plot method for chent objects
-# S3 method for chent -plot(x, ...)- +plot(x, ...) +
Further arguments passed to |
- + + + diff --git a/docs/reference/pp.html b/docs/reference/pp.html index aa660cb..c4e4a01 100644 --- a/docs/reference/pp.html +++ b/docs/reference/pp.html @@ -8,21 +8,29 @@caffeine <- chent$new("caffeine")#>#>#>#>#>-#>#>print(caffeine)#> <chent> ++#> [1] "caffeine" "58-08-2" +#> [3] "1,3,7-Trimethylxanthine" "Guaranine" +#> [5] "Thein" "Methyltheobromine" +#> [7] "Cafeina" "Theine" +#> [9] "Koffein" "Mateina"#>#>+#>#>#> <chent> #> Identifier $identifier caffeine #> InChI Key $inchikey RYYVLZVUVIJVGH-UHFFFAOYSA-N #> SMILES string $smiles: @@ -137,38 +146,39 @@ #> "CN1C=NC2=C1C(=O)N(C(=O)N2C)C" #> Molecular weight $mw: 194.2 #> PubChem synonyms (up to 10): -#> [1] "2519" "caffeine" -#> [3] "58-08-2" "Guaranine" -#> [5] "1,3,7-Trimethylxanthine" "Thein" -#> [7] "Cafeina" "Methyltheobromine" -#> [9] "Koffein" "Mateina"
An R6 class for holding information about a product with at least one active ingredient
-pp
-
+
+
An R6Class
generator object.
name
The name of the product
ais
A list of active ingredients
concentrations
The concentration of the ais
concentration_units
Defaults to g/L
ais
A list of active ingredients
concentrations
The concentration of the ais
concentration_units
Defaults to g/L
Printing method for chent objects
-# S3 method for chent -print(x, ...)- +print(x, ...) +
Further arguments for compatibility with the S3 method |
Printing method for pai objects (pesticidal active ingredients)
-# S3 method for pai -print(x, ...)- +print(x, ...) +
Further arguments for compatibility with the S3 method |