From 09fbf31ef6f352e76abac2a7e76838ef331edeb9 Mon Sep 17 00:00:00 2001 From: Ranke Johannes Date: Thu, 28 Nov 2024 16:56:12 +0100 Subject: Improve README and example code --- docs/reference/chent.html | 28 ++++++++++++---------------- 1 file changed, 12 insertions(+), 16 deletions(-) (limited to 'docs/reference/chent.html') diff --git a/docs/reference/chent.html b/docs/reference/chent.html index 0a74440..cef2061 100644 --- a/docs/reference/chent.html +++ b/docs/reference/chent.html @@ -813,22 +813,7 @@ Write a PNG image of the structure

Examples

- 
oct <- chent$new("1-octanol", smiles = "CCCCCCCCO", pubchem = FALSE)
-#> Trying to get chemical information from RDKit using user SMILES
-#> CCCCCCCCO
-print(oct)
-#> <chent>
-#> Identifier $identifier 1-octanol 
-#> InChI Key $inchikey NA 
-#> SMILES string $smiles:
-#>        user 
-#> "CCCCCCCCO" 
-#> Molecular weight $mw: 130.2 
-if (!is.null(oct$Picture)) {
-  plot(oct)
-}
-
-caffeine <- chent$new("caffeine")
+    
caffeine <- chent$new("caffeine")
 #> PubChem:
 #> Trying to get chemical information from RDKit using PubChem_Canonical SMILES
 #> CN1C=NC2=C1C(=O)N(C(=O)N2C)C
@@ -850,6 +835,17 @@ Write a PNG image of the structure

   plot(caffeine)
 }
 
+oct <- chent$new("1-octanol", smiles = "CCCCCCCCO", pubchem = FALSE)
+#> Trying to get chemical information from RDKit using user SMILES
+#> CCCCCCCCO
+print(oct)
+#> <chent>
+#> Identifier $identifier 1-octanol 
+#> InChI Key $inchikey NA 
+#> SMILES string $smiles:
+#>        user 
+#> "CCCCCCCCO" 
+#> Molecular weight $mw: 130.2