From 816de01ce642c1c3d633ffb1cbcf960036d27114 Mon Sep 17 00:00:00 2001 From: Ranke Johannes Date: Fri, 10 Nov 2023 18:40:34 +0100 Subject: Make an RStudio project and improve the docs --- docs/reference/pai.html | 315 ++++++++++++++++++++---------------------------- 1 file changed, 129 insertions(+), 186 deletions(-) (limited to 'docs/reference/pai.html') diff --git a/docs/reference/pai.html b/docs/reference/pai.html index 0bb3399..636007f 100644 --- a/docs/reference/pai.html +++ b/docs/reference/pai.html @@ -1,68 +1,13 @@ - - - - - - - -An R6 class for pesticidal active ingredients and associated data — pai • chents - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -An R6 class for pesticidal active ingredients and associated data — pai • chents - - - - + + -
-
- -
- -
+

An R6 class for pesticidal active ingredients and associated data

- Source: R/chent.R + Source: R/chent.R
@@ -120,132 +52,143 @@ 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

-

Format

-

An R6Class generator object

-

Super class

+

+
+
+

Methods

+ +
+

Public methods

+ +

Inherited methods

+

Method new()

+ +
+

Usage

+

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

+
-

chents::chent -> pai

-

Public fields

-

-
iso

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

+

+

Method clone()

+

The objects of this class are cloneable with this method.

+

Usage

+

pai$clone(deep = FALSE)

+
-
bcpc

List of information retrieved from pesticidecompendium.bcpc.org

+
+

Arguments

+

deep
+

Whether to make a deep clone.

-

-

Methods

- -

Public methods

- - -

Inherited methods - -
- -
-

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"
+

+
+ +
+ +
+ +
+

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" "Aktikon"     
+#>  [6] "Atranex"      "Chromozin"    "Atazinax"     "Atrasine"     "Gesoprim"    
+
+
+
- - - + + -- cgit v1.2.1