From 77189d666eb39d2660245c2f008175dc4560f647 Mon Sep 17 00:00:00 2001
From: Johannes Ranke <jranke@uni-bremen.de>
Date: Mon, 5 Aug 2024 19:03:21 +0200
Subject: Fix a bug introduced by the last commit

---
 R/chent.R | 24 +++++++++++++++---------
 1 file changed, 15 insertions(+), 9 deletions(-)

(limited to 'R')

diff --git a/R/chent.R b/R/chent.R
index 6f77582..91fc41b 100644
--- a/R/chent.R
+++ b/R/chent.R
@@ -195,19 +195,25 @@ chent <- R6Class("chent",
         self$inchikey <- self$pubchem$InChIKey
         attr(self$inchikey, "source") <- "pubchem"
       } else {
-        if (length(self$inchikey) > 1) {
-          message("InChIKey ", self$inchikey, " retreived from ",
-                  attr(self$inchikey, "source"),
-                  " has length > 1, using PubChem InChIKey")
+        if (is.na(self$inchikey)) {
+          warning("Overwriting uninitialized InChIKey")
           self$inchikey <- self$pubchem$InChIKey
           attr(self$inchikey, "source") <- "pubchem"
         } else {
-          if (self$pubchem$InChIKey != self$inchikey) {
-            message("InChiKey ", self$pubchem$InChIKey, " from PubChem record does not match\n",
-                    "InChiKey ", self$inchikey, " retreived from ",
-                    attr(self$inchikey, "source"))
+          if (length(self$inchikey) > 1) {
+            message("InChIKey ", self$inchikey, " retreived from ",
+                    attr(self$inchikey, "source"),
+                    " has length > 1, using PubChem InChIKey")
+            self$inchikey <- self$pubchem$InChIKey
+            attr(self$inchikey, "source") <- "pubchem"
           } else {
-            attr(self$inchikey, "source") <- c(attr(self$inchikey, "source"), "pubchem")
+            if (self$pubchem$InChIKey != self$inchikey) {
+              message("InChiKey ", self$pubchem$InChIKey, " from PubChem record does not match\n",
+                      "InChiKey ", self$inchikey, " retreived from ",
+                      attr(self$inchikey, "source"))
+            } else {
+              attr(self$inchikey, "source") <- c(attr(self$inchikey, "source"), "pubchem")
+            }
           }
         }
       }
-- 
cgit v1.2.1