From 4e092707e70adac492b74197e6ceef5cdd09cc8d Mon Sep 17 00:00:00 2001 From: Johannes Ranke Date: Thu, 5 Mar 2026 11:09:31 +0100 Subject: Bump version for improved pai printing method Also, improve the example demonstrating pais not found at BCPC --- docs/reference/chent.html | 17 ++++--- docs/reference/figures/README-caffeine-1.png | Bin 0 -> 23057 bytes docs/reference/figures/README-plot-caffeine-1.png | Bin 0 -> 6346 bytes .../reference/figures/README-unnamed-chunk-3-1.png | Bin 0 -> 17761 bytes .../reference/figures/README-unnamed-chunk-4-1.png | Bin 0 -> 6346 bytes .../reference/figures/README-unnamed-chunk-5-1.png | Bin 0 -> 7461 bytes docs/reference/index.html | 2 +- docs/reference/pai.html | 51 +++++++++++++-------- 8 files changed, 44 insertions(+), 26 deletions(-) create mode 100644 docs/reference/figures/README-caffeine-1.png create mode 100644 docs/reference/figures/README-plot-caffeine-1.png create mode 100644 docs/reference/figures/README-unnamed-chunk-3-1.png create mode 100644 docs/reference/figures/README-unnamed-chunk-4-1.png create mode 100644 docs/reference/figures/README-unnamed-chunk-5-1.png (limited to 'docs/reference') diff --git a/docs/reference/chent.html b/docs/reference/chent.html index a2bac4f..131d548 100644 --- a/docs/reference/chent.html +++ b/docs/reference/chent.html @@ -222,7 +222,7 @@ directory?

Method try_pubchem()

Try to get chemical information from PubChem

Usage

-

chent$try_pubchem(query, from = "name")

+

chent$try_pubchem(query = self$identifier, from = "name")

@@ -791,8 +791,8 @@ or according to Freundlich

Examples

caffeine <- chent$new("caffeine")
-#> PubChem:
-#> Trying to get chemical information from RDKit using PubChem SMILES
+#> Querying PubChem for name caffeine ...
+#> Get chemical information from RDKit using PubChem SMILES
 #> CN1C=NC2=C1C(=O)N(C(=O)N2C)C
 print(caffeine)
 #> <chent>
@@ -813,11 +813,16 @@ or according to Freundlich

 }
 
 oct <- chent$new("1-octanol", smiles = "CCCCCCCCO", pubchem = FALSE)
-#> Trying to get chemical information from RDKit using user SMILES
+#> Get chemical information from RDKit using user SMILES
 #> CCCCCCCCO
-#> Error in if (!is.na(self$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)
-#> Error: object 'oct' not found
+#> <chent>
+#> Identifier $identifier 1-octanol 
+#> InChI Key $inchikey NA 
+#> SMILES string $smiles:
+#>        user 
+#> "CCCCCCCCO" 
+#> Molecular weight $mw: 130.2