eter group tested for Joback and error detected found in UNIFAC eter …

…bout it's also fixed
ipqa-research · Nov 8, 2023 · 874d9a1 · 874d9a1
1 parent 61e5d35
commit 874d9a1
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Showing 11 changed files with 299 additions and 144 deletions.
diff --git a/tests/classic_unifac_groups/test_13_ch2o.py b/tests/classic_unifac_groups/test_13_ch2o.py
@@ -96,20 +96,20 @@
     ("COCOC(C)OCOC", {"CH3O": 2, "CH2O": 2, "CH": 1, "CH3": 1}, "smiles"),
     (
         "CC(C)OCOC(C)OCOC(C)C",
-        {"CH3": 5, "CH": 1, "HCO": 2, "CH2O": 2},
+        {"CH3": 5, "CH": 1, "CHO": 2, "CH2O": 2},
         "smiles",
     ),
     (
         "CC(C)OCOCC(OCOC(C)C)OCOC(C)C",
-        {"CH3": 6, "CH": 2, "CH2O": 4, "HCO": 2},
+        {"CH3": 6, "CH": 2, "CH2O": 4, "CHO": 2},
         "smiles",
     ),
     (
         "CC(C)OCOC(OCOC(C)C)OCOC(C)C",
-        {"CH3": 6, "HCO": 3, "CH2O": 3, "CH": 1},
+        {"CH3": 6, "CHO": 3, "CH2O": 3, "CH": 1},
         "smiles",
     ),
-    ("CC(C)OCOC(C)C", {"CH3": 4, "HCO": 1, "CH2O": 1, "CH": 1}, "smiles"),
+    ("CC(C)OCOC(C)C", {"CH3": 4, "CHO": 1, "CH2O": 1, "CH": 1}, "smiles"),
     ("CCOCOCC", {"CH3": 2, "CH2O": 2, "CH2": 1}, "smiles"),
     ("COCOC", {"CH3O": 2, "CH2": 1}, "smiles"),
     # Problematics with acids

diff --git a/tests/classic_unifac_groups/test_20_cooh.py b/tests/classic_unifac_groups/test_20_cooh.py
@@ -9,6 +9,7 @@
 
 # UNIFAC
 trials_unifac = [
+    ("OC(O)=O", {"COOH": 1, "OH": 1}, "smiles"),
     ("CCOC(O)=O", {"COOH": 1, "CH2O": 1, "CH3": 1}, "smiles"),
     # 2,4-Diaminobutyric acid
     (

diff --git a/tests/joback/test_aldehydes.py b/tests/joback/test_aldehydes.py
@@ -23,13 +23,13 @@
     # 2-Methyl-3-butenal
     (
         "CC(C=C)C=O",
-        {"-CH3": 1, ">CH-": 1, "CH2=CH-": 1, "O=CH- (aldehyde)": 1},
+        {"-CH3": 1, ">CH-": 1, "=CH2": 1, "=CH-": 1, "O=CH- (aldehyde)": 1},
         "smiles",
     ),
     # Cinnamaldehyde
     (
         "C1=CC=C(C=C1)C=CC=O",
-        {"ring=CH-": 5, "ring=C<": 1, "-CH=CH-": 1, "O=CH- (aldehyde)": 1},
+        {"ring=CH-": 5, "ring=C<": 1, "=CH-": 2, "O=CH- (aldehyde)": 1},
         "smiles",
     ),
     # benzaldehyde
@@ -60,7 +60,15 @@
     ("CC=O", {"-CH3": 1, "O=CH- (aldehyde)": 1}, "smiles"),
     (
         r"CCCCCC\C(C=O)=C/C1=CC=CC=C1",
-        {},
+        {
+            "-CH3": 1,
+            "O=CH- (aldehyde)": 1,
+            "-CH2-": 5,
+            "=C<": 1,
+            "=CH-": 1,
+            "ring=CH-": 5,
+            "ring=C<": 1,
+        },
         "smiles",
     ),
 ]

diff --git a/tests/joback/test_esters.py b/tests/joback/test_esters.py
@@ -42,7 +42,11 @@
         "smiles",
     ),
     # Methyl acrylate
-    ("COC(=O)C=C", {"-CH3": 1, "CH2=CH-": 1, "-COO- (ester)": 1}, "smiles"),
+    (
+        "COC(=O)C=C",
+        {"-CH3": 1, "=CH2": 1, "=CH-": 1, "-COO- (ester)": 1},
+        "smiles",
+    ),
     # Aspirin
     (
         "CC(=O)OC1=CC=CC=C1C(=O)O",