An R6 class for chemical entities with associated data

Public fields

@@ -88,7 +88,7 @@ List of information retrieved from PubChem

Picture

Graph as a picture object obtained using grImport

Graph as a grImport::Picture object obtained using the grImport package

Pict_font_size

@@ -792,14 +792,14 @@ or according to Freundlich

Examples

caffeine <- chent$new("caffeine")
 #> PubChem:
-#> Trying to get chemical information from RDKit using PubChem_Canonical SMILES
+#> Trying to get chemical information from RDKit using PubChem SMILES
 #> CN1C=NC2=C1C(=O)N(C(=O)N2C)C
 print(caffeine)
 #> <chent>
 #> Identifier $identifier caffeine 
 #> InChI Key $inchikey RYYVLZVUVIJVGH-UHFFFAOYSA-N 
 #> SMILES string $smiles:
-#>              PubChem_Canonical 
+#>                        PubChem 
 #> "CN1C=NC2=C1C(=O)N(C(=O)N2C)C" 
 #> Molecular weight $mw: 194.2 
 #> PubChem synonyms (up to 10):
@@ -815,14 +815,9 @@ or according to Freundlich
 oct <- chent$new("1-octanol", smiles = "CCCCCCCCO", pubchem = FALSE)
 #> Trying to get chemical information from RDKit using user SMILES
 #> CCCCCCCCO
+#> Error in if (!is.na(self$mw)) {    if (round(self$rdkit$mw, 1) != round(self$mw, 1)) {        message("RDKit mw is ", self$rdkit$mw)        message("mw is ", self$mw)    }} else {    self$mw <- self$rdkit$mw    attr(self$mw, "source") <- "rdkit"}: argument is of length zero
 print(oct)
-#> <chent>
-#> Identifier $identifier 1-octanol 
-#> InChI Key $inchikey NA 
-#> SMILES string $smiles:
-#>        user 
-#> "CCCCCCCCO" 
-#> Molecular weight $mw: 130.2 
+#> Error: object 'oct' not found

Format

Public fields

Examples

Format

Super class

Examples

Format

Public fields