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 +++++++++++++++---------
 test.log                    | 27 +++++++++++++++++++++------
 tests/testthat/test_chent.R |  2 +-
 3 files changed, 37 insertions(+), 16 deletions(-)

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")
+            }
           }
         }
       }
diff --git a/test.log b/test.log
index 9817e02..6c6325d 100644
--- a/test.log
+++ b/test.log
@@ -1,11 +1,26 @@
 Loading required package: usethis
-ℹ Loading chents
 ℹ Testing chents
-✔ | F W S  OK | Context
-✔ |         6 | Generation of chent objects [3.3s]
-✔ |         8 | Generation of pai objects [8.1s]
+
+Attaching package: ‘testthat’
+
+The following object is masked from ‘package:devtools’:
+
+    test_file
+
+✔ | F W  S  OK | Context
+
+⠏ |          0 | chent                                                          
+⠏ |          0 | Generation of chent objects                                    
+⠋ |          1 | Generation of chent objects                                    
+⠸ |          4 | Generation of chent objects                                    
+✔ |          7 | Generation of chent objects [4.9s]
+
+⠏ |          0 | pai                                                            
+⠏ |          0 | Generation of pai objects                                      
+⠋ |          1 | Generation of pai objects                                      
+✔ |          8 | Generation of pai objects [6.8s]
 
 ══ Results ═════════════════════════════════════════════════════════════════════
-Duration: 11.4 s
+Duration: 11.7 s
 
-[ FAIL 0 | WARN 0 | SKIP 0 | PASS 14 ]
+[ FAIL 0 | WARN 0 | SKIP 0 | PASS 15 ]
diff --git a/tests/testthat/test_chent.R b/tests/testthat/test_chent.R
index 4551cf7..7594640 100644
--- a/tests/testthat/test_chent.R
+++ b/tests/testthat/test_chent.R
@@ -15,7 +15,7 @@ test_that("We can generate a chent object from SMILES using RDKit", {
 })
 
 test_that("We can add information retrieved from PubChem via webchem", {
-  oct$try_pubchem()
+  expect_warning(oct$try_pubchem(), "Overwriting uninitialized InChIKey")
   expect_equivalent(round(oct$mw, 2), 130.23)
   ik = "KBPLFHHGFOOTCA-UHFFFAOYSA-N"
   attr(ik, "source") <- "pubchem"
-- 
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