From aac6606d2aee79e547f725353a42266c00ed2299 Mon Sep 17 00:00:00 2001 From: Johannes Ranke Date: Mon, 6 Mar 2017 14:52:04 +0100 Subject: Switch to pkgdown and link to pkgdown.jrwb.de --- docs/reference/pai.html | 133 ++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 133 insertions(+) create mode 100644 docs/reference/pai.html (limited to 'docs/reference/pai.html') diff --git a/docs/reference/pai.html b/docs/reference/pai.html new file mode 100644 index 0000000..4c143a1 --- /dev/null +++ b/docs/reference/pai.html @@ -0,0 +1,133 @@ + + + + + + + + +An R6 class for pesticidal active ingredients and associated data — pai • chents + + + + + + + + + + + + + + + + + + + + + + + + +
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An R6 class for pesticidal active ingredients and associated data

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The class is initialised with an identifier which is generally an ISO common name. +Additional chemical information is retrieved from the internet if available.

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pai
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Format

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An R6Class generator object

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Fields

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iso
ISO common name according to ISO 1750 as retreived from www.alanwood.net/pesticides

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alanwood
List of information retreived from www.alanwood.net/pesticides
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Examples

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atr <- pai$new("atrazine")
#> alanwood.net:
#> Querying atrazine.html
#> PubChem:
#> https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/cids/JSON
#> https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/property/MolecularFormula,MolecularWeight,CanonicalSMILES,IsomericSMILES,InChI,InChIKey,IUPACName,XLogP,TPSA,Complexity,Charge,HBondDonorCount,HBondAcceptorCount/JSON
#> https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/synonyms/JSON
#> 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
print(atr)
#> <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] "2256"         "atrazine"     "1912-24-9"    "Atranex"      "Fenatrol"    
+#>  [6] "Atred"        "Oleogesaprim" "Atazinax"     "Atrasine"     "Chromozin"
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+ + +
+ + + -- cgit v1.2.1