From e92727f871c2c8217251e34e52438f18c5f013bb Mon Sep 17 00:00:00 2001 From: Johannes Ranke Date: Sun, 12 Nov 2023 22:22:30 +0100 Subject: Import URLencode from utils, rebuild docs This was caught by pkgdown apparently not loading the utils package by default. --- docs/pkgdown.yml | 2 +- docs/reference/Rplot001.png | Bin 1011 -> 20412 bytes docs/reference/chent.html | 29 +++++++++++++++++++++++------ docs/reference/pai.html | 14 +++++++++++++- docs/reference/plot.chent.html | 18 +++++++++++++++--- docs/search.json | 2 +- 6 files changed, 53 insertions(+), 12 deletions(-) (limited to 'docs') diff --git a/docs/pkgdown.yml b/docs/pkgdown.yml index 44cd4ff..26105cf 100644 --- a/docs/pkgdown.yml +++ b/docs/pkgdown.yml @@ -2,7 +2,7 @@ pandoc: 2.17.1.1 pkgdown: 2.0.7 pkgdown_sha: ~ articles: {} -last_built: 2023-11-12T21:10Z +last_built: 2023-11-12T21:21Z urls: reference: https://pkgdown.jrwb.de/chents/reference article: https://pkgdown.jrwb.de/chents/articles diff --git a/docs/reference/Rplot001.png b/docs/reference/Rplot001.png index 17a3580..0e4970e 100644 Binary files a/docs/reference/Rplot001.png and b/docs/reference/Rplot001.png differ diff --git a/docs/reference/chent.html b/docs/reference/chent.html index cb0b1eb..2cedc00 100644 --- a/docs/reference/chent.html +++ b/docs/reference/chent.html @@ -771,25 +771,42 @@ Write an EMF image of the structure using 
oct <- chent$new("1-octanol", smiles = "CCCCCCCCO", pubchem = FALSE)
 #> Trying to get chemical information from RDKit using user SMILES
 #> CCCCCCCCO
-#> Error in URLencode(self$identifier): could not find function "URLencode"
+#> Did not find chyaml file ./1-octanol.yaml
 print(oct)
-#> Error in eval(expr, envir, enclos): object 'oct' not found
+#> <chent>
+#> Identifier $identifier 1-octanol 
+#> InChI Key $inchikey 
+#> SMILES string $smiles:
+#>        user 
+#> "CCCCCCCCO" 
+#> Molecular weight $mw: 130.2 
 if (!is.null(oct$Picture)) {
   plot(oct)
 }
-#> Error in eval(expr, envir, enclos): object 'oct' not found
 
 caffeine <- chent$new("caffeine")
 #> PubChem:
 #> Trying to get chemical information from RDKit using PubChem_Canonical SMILES
 #> CN1C=NC2=C1C(=O)N(C(=O)N2C)C
-#> Error in URLencode(self$identifier): could not find function "URLencode"
+#> Did not find chyaml file ./caffeine.yaml
 print(caffeine)
-#> Error in eval(expr, envir, enclos): object 'caffeine' not found
+#> <chent>
+#> Identifier $identifier caffeine 
+#> InChI Key $inchikey RYYVLZVUVIJVGH-UHFFFAOYSA-N 
+#> SMILES string $smiles:
+#>              PubChem_Canonical 
+#> "CN1C=NC2=C1C(=O)N(C(=O)N2C)C" 
+#> Molecular weight $mw: 194.2 
+#> PubChem synonyms (up to 10):
+#>  [1] "caffeine"                "58-08-2"                
+#>  [3] "Guaranine"               "1,3,7-Trimethylxanthine"
+#>  [5] "Methyltheobromine"       "Theine"                 
+#>  [7] "Thein"                   "Cafeina"                
+#>  [9] "Koffein"                 "Mateina"                
 if (!is.null(caffeine$Picture)) {
   plot(caffeine)
 }
-#> Error in eval(expr, envir, enclos): object 'caffeine' not found
+