From 79123acfdd9a9b905a5b177e2b7aa0d604e52267 Mon Sep 17 00:00:00 2001 From: Johannes Ranke Date: Fri, 19 Nov 2021 00:22:03 +0100 Subject: Add plot example, update static docs --- docs/reference/plot.chent.html | 86 +++++++++++++++++++++++------------------- 1 file changed, 48 insertions(+), 38 deletions(-) (limited to 'docs/reference/plot.chent.html') 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 @@ Plot method for chent objects — plot.chent • chents + - + - - + + + + + + + - + + - + - - + + + @@ -30,10 +38,10 @@ - + - + @@ -47,9 +55,10 @@ + - +
@@ -71,7 +80,7 @@ -
+
@@ -105,14 +114,12 @@
-

Plot method for chent objects

- 
# S3 method for chent
-plot(x, ...)
- +plot(x, ...) +

Arguments

@@ -125,11 +132,13 @@

Further arguments passed to grid.picture
- +

Examples

- 
caffeine <- chent$new("caffeine")
#> PubChem:
#> https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/cids/JSON
#> https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/property/MolecularFormula,MolecularWeight,CanonicalSMILES,IsomericSMILES,InChI,InChIKey,IUPACName,XLogP,TPSA,Complexity,Charge,HBondDonorCount,HBondAcceptorCount/JSON
#> https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/synonyms/JSON
#> Trying to get chemical information from RDKit using PubChem_Canonical SMILES
-#> CN1C=NC2=C1C(=O)N(C(=O)N2C)C
#> Did not find chyaml file ./caffeine.yaml
print(caffeine)
#> <chent>
+    
caffeine <- chent$new("caffeine")
+
#> PubChem:
#> Trying to get chemical information from RDKit using PubChem_Canonical SMILES
+#> CN1C=NC2=C1C(=O)N(C(=O)N2C)C
#> Did not find chyaml file ./caffeine.yaml
print(caffeine)
+
#> <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 $mw: 194.2 
 #> PubChem synonyms (up to 10):
-#>  [1] "2519"                    "caffeine"               
-#>  [3] "58-08-2"                 "Guaranine"              
-#>  [5] "1,3,7-Trimethylxanthine" "Thein"                  
-#>  [7] "Cafeina"                 "Methyltheobromine"      
-#>  [9] "Koffein"                 "Mateina"                
if (!is.null(caffeine$Picture)) {
-  plot(caffeine)
-}

+#>  [1] "caffeine"                "58-08-2"                
+#>  [3] "1,3,7-Trimethylxanthine" "Guaranine"              
+#>  [5] "Thein"                   "Methyltheobromine"      
+#>  [7] "Cafeina"                 "Theine"                 
+#>  [9] "Koffein"                 "Mateina"                
if (!is.null(caffeine$Picture)) {
+  plot(caffeine)
+}
+
- + + + -- cgit v1.2.1