testing for Joback 1

pyproject.toml

@@ -14,6 +14,7 @@ testpaths = [
 markers = [
     "UNIFAC: classic UNIFAC model tests",
     "PSRK: predictive SRK model tests",
+    "Joback: Joback-Reid contribution model"
 ]
 
 [project]

tests/joback/test_no_ring_hydrocarbons.py

@@ -0,0 +1,22 @@
+import pytest
+
+import ugropy as ug
+
+
+# =============================================================================
+# -CH3, -CH2-, >CH-, >C<, CH2=CH-, -CH=CH-, =C<, =C=, CH, C
+# =============================================================================
+# Joback
+trials_unifac = [
+    ("CCC(CC)C(C)(C)C", {"-CH3": 5, "-CH2-": 2, ">CH-": 1, ">C<": 1}, "smiles"),
+    ("CC", {"-CH3": 2}, "smiles"),  # ethane
+    ("CCCCCC", {"-CH3": 2, "-CH2-": 4}, "smiles"),  # hexane
+    ("CC(C)C", {"-CH3": 3, ">CH-": 1}, "smiles"),  # 2-methylpropane
+    ("CC(C)(C)C", {"-CH3": 4, ">C<": 1}, "smiles"),  # 2,2-dimethylpropane
+]
+
+
+@pytest.mark.Joback
+@pytest.mark.parametrize("identifier, result, identifier_type", trials_unifac)
+def test_joback_no_cyclic_hydrocarbon(identifier, result, identifier_type):
+    assert ug.get_joback_groups(identifier, identifier_type) == result

tests/joback/test_ring_hydrocarbons.py

@@ -0,0 +1,34 @@
+import pytest
+
+import ugropy as ug
+
+
+# =============================================================================
+# 
+# =============================================================================
+# Joback
+trials_unifac = [
+    # ("C1CC2CCCC3CCCC1C23", {"CH2": 8, "CH": 4}, "smiles"),
+    # ("C1C2CCCCC2C2CCCCC12", {"CH2": 9, "CH": 4}, "smiles"),
+    # ("C1C2CC1CCCC2", {"CH2": 6, "CH": 2}, "smiles"),
+    # ("C1CCCCCCCC1", {"CH2": 9}, "smiles"),
+    # ("C1CCCCCCCC1", {"CH2": 9}, "smiles"),
+    # ("C1C2CC3CC1CC(C2)C3", {"CH2": 6, "CH": 4}, "smiles"),
+    # ("C12C3C1C1C2C31", {"CH": 6}, "smiles"),
+    # ("C1CC2CC1CCC2", {"CH2": 6, "CH": 2}, "smiles"),
+    # ("C1CC2CC3CCC2CC13", {"CH2": 6, "CH": 4}, "smiles"),
+    # ("C12C3C4C1C1C2C3C41", {"CH": 8}, "smiles"),
+    # ("C1CC1", {"CH2": 3}, "smiles"),
+    # ("C1CCC1", {"CH2": 4}, "smiles"),
+    # ("C1C2CC1CCCC2", {"CH2": 6, "CH": 2}, "smiles"),
+    # ("CC12C3CCC4CCC1C234", {"CH3": 1, "CH2": 4, "CH": 3, "C": 2}, "smiles"),
+    # ("C1CCC2CCCCC2C1", {"CH2": 8, "CH": 2}, "smiles"),
+    # ("C1CCC(CC1)CC2CCCCC2", {"CH2": 11, "CH": 2}, "smiles"),
+    # ("C1CCCCC1", {"CH2": 6}, "smiles"),  # cyclohexane
+]
+
+
+@pytest.mark.Joback
+@pytest.mark.parametrize("identifier, result, identifier_type", trials_unifac)
+def test_joback_cyclic_hydrocarbon(identifier, result, identifier_type):
+    assert ug.get_joback_groups(identifier, identifier_type) == result