Printing method for ppp objects (plant protection products)
+ Source:R/chent.R
+ print.ppp.Rd
Printing 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?chyaml
Should we look for a identifier.yaml file in the working -directory? -Try to get chemical information from PubChem
pubchem_cid
CID -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 availabletemplate
Optional template specified as a SMILES code -Obtain information from a YAML file
An optional SMILES code to be used as template for RDKit
p0
The vapour pressure in Pa
The vapour pressure in Pa +Add a water solubility
T
remark
A remark -Add a water solubility
A remark
cwsat
The water solubility in mg/L
The water solubility in mg/L +Add a plant uptake factor
T
pH
The pH value
pH value
source
remark
A remark -Add a plant uptake factor
A remark
smiles
A SMILES code for defining a chent object
Optional user provided SMILES code
pubchem
pages
The page from which the information was taken
The pages from which the information was taken
The formation fraction(s)
remark
A remark
source
An acronym specifying the source of the information
page
The page from which the information was taken
Kf
soils
Names of the soils
Kf
The sorption constant in L/kg, either linear (then N
is 1)
or according to Freundlich
The Freundlich exponent
type
The soil type
pH_orig
The pH stated in the study
pH_medium
The medium in which this pH was measured
pH_H2O
The pH extrapolated to pure water
perc_OC
The percentage of organic carbon in the soil
perc_clay
The percentage of clay in the soil
CEC
The cation exchange capacity -Write a PDF image of the structure
The cation exchange capacity
remark
A remark
source
An acronym specifying the source of the information
page
The 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
antialias
Passed to png -Write an EMF image of the structure using emf
file
The file to write to
dir
The directory to write the file to
antialias
Passed 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 $identifier caffeine
diff --git a/docs/reference/draw_svg.chent.html b/docs/reference/draw_svg.chent.html
index 6a6741f..2545578 100644
--- a/docs/reference/draw_svg.chent.html
+++ b/docs/reference/draw_svg.chent.html
@@ -7,7 +7,7 @@
chents
- 0.3.6
+ 0.3.7
The class is initialised with an identifier which is generally -an ISO common name. Additional chemical information is retrieved from the -internet if available.
+This class is derived from chent. It makes it easy +to create a chent from the ISO common name of a pesticide active +ingredient, and additionally stores the ISO name as well as +the complete result of querying the BCPC compendium using +bcpc_query.
bcpc
Information retrieved from the BCPC compendium available online -at <pesticidecompendium.bcpc.org> -Creates a new instance of this R6 class.
chents::chent$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
smiles
Optional user provided SMILES code
inchikey
Optional user provided InChI Key
bcpc
Should the BCPC compendium be queried?
pubchem
Should an attempt be made to retrieve chemical +information from PubChem via the webchem package?
pubchem_from
Possibility to select the argument +that is used to query pubchem
rdkit
Should an attempt be made to retrieve chemical +information from a local rdkit installation via python +and the reticulate package?
template
An optional SMILES code to be used as template for RDKit
chyaml
Should we look for a identifier.yaml file in the working
...
Identifiers of the active ingredients
concentrations
Concentrations of the active ingredients
concentration_units
Defaults to g/L
density
The density
density_units
Defaults to g/L -Printing method
name
The name of the product
print()
...
Identifiers of the active ingredients
concentrations
Concentrations of the active ingredients
concentration_units
Defaults to g/L
density
The density
density_units
Defaults to g/L
clone()
The objects of this class are cloneable with this method.
deep
Whether to make a deep clone.