all test fixed. Also CHO aldehyde groups was replaced with HCO and CH…

…-O ether group replaced with CHO for consistency
ipqa-research · Nov 3, 2023 · b61c53e · b61c53e
1 parent b93489b
commit b61c53e
Show file tree

Hide file tree

Showing 43 changed files with 257 additions and 392 deletions.
diff --git a/pyproject.toml b/pyproject.toml
@@ -14,63 +14,6 @@ testpaths = [
 markers = [
     "UNIFAC: classic UNIFAC model tests",
     "PSRK: predictive SRK model tests",
-    "CH2: CH3, CH2, CH, C",
-    "CeqC: CH2=CH, CH=CH, CH2=C, CH=C, C=C",
-    "ACH: ACH, AC",
-    "ACCH2: ACCH3, ACCH2, ACCH",
-    "OH: OH, CH3OH",
-    "CH3OH: CH3OH",
-    "H2O: H2O",
-    "ACOH: ACOH",
-    "CH2CO: CH3CO, CH2CO",
-    "CHO: CHO",
-    "CCOO: CH3COO, CH2COO",
-    "HCOO: HCOO",
-    "CH2O: CH3O, CH2O, CH-O, THF",
-    "CH3NH2: CH3NH2, CH2NH2, CHNH2",
-    "CNH: CH3NH, CH2NH, CHNH",
-    "C3N: CH3N, CH2N",
-    "ACNH2: ACNH2",
-    "pyridine: C5H5N, C5H4N, C5H3N",
-    "CCN: CH3CN, CH2CN",
-    "COOH: COOH, HCOOH",
-    "CCL: CH2CL, CHCL, CCL",
-    "CCL2: CH2CL2, CHCL2, CCL2",
-    "CCL3: CHCL3, CCL3",
-    "CCL4: CCL4",
-    "ACCL: ACCL",
-    "CNO2: CH3NO2, CH2NO2, CHNO2",
-    "ACNO2: ACNO2",
-    "CS2: CS2",
-    "CH3SH: CH3SH, CH2SH",
-    "FURFURAL: FURFURAL",
-    "DOH: DOH",
-    "I: I",
-    "BR: Br",
-    "alquine: CH=-C",
-    "DMSO: DMSO",
-    "ACRY: ACRY",
-    "CLCeqC: CL-(C=C)",
-    "ACF: ACF",
-    "DMF: DMF, HCON(..",
-    "CF2: CF3, CF2, CF",
-    "COO: COO",
-    "SIH2: SIH3, SIH2, SIH, SI",
-    "SIO: SIH2O, SIHO, SIO",
-    "NMP: NMP",
-    "CCLF: CCL3F, CCL2F, HCCL2F, HCCLF, CCLF2, HCCLF2, CCLF3, CCL2F2",
-    "CON: CONH2, CONHCH3, CONHCH2, CON(CH3)2, CONCH3CH2, CON(CH2)2",
-    "OCCOH: C2H2O2, C2H4O2",
-    "CH2S: CH3S, CH2S, CHS",
-    "morpholine: MORPH",
-    "thiophene: C4H4S, C4H3S, C4H2S",
-    "NCO: NCO",
-    "sulfones: (CH2)2SU, CH2CHSU",
-    "IMIDAZOL: IMIDAZOL",
-    "BTI: BTI",
-    "composed: composed structures",
-    "impossibles: impossible structures",
-    "epoxy: epoxides groups."
 ]
 
 [project]
@@ -90,7 +33,7 @@ classifiers = [
     "Topic :: Scientific/Engineering",
 ]
 
-urls = {Homepage = "https://github.com/SalvadorBrandolin/ugrupy"}
+urls = {Homepage = "https://github.com/SalvadorBrandolin/ugropy"}
 
 dependencies = [
     'numpy >= 1.25.1',

diff --git a/tests/classic_unifac_groups/test_10_cho.py b/tests/classic_unifac_groups/test_10_cho.py
@@ -4,48 +4,48 @@
 
 
 # =============================================================================
-# 10- CHO Main group (aldehyde): CHO
+# 10- HCO Main group (aldehyde): HCO
 # =============================================================================
 
 # UNIFAC
 trials_unifac = [
-    ("C(=O)C=O", {"CHO": 2}, "smiles"),
+    ("C(=O)C=O", {"HCO": 2}, "smiles"),
     # salicylaldehyde
     (
         "C1=CC=C(C(=C1)C=O)O",
-        {"ACH": 4, "ACOH": 1, "AC": 1, "CHO": 1},
+        {"ACH": 4, "ACOH": 1, "AC": 1, "HCO": 1},
         "smiles",
     ),
     # 2-Methyl-3-butenal
-    ("CC(C=C)C=O", {"CH3": 1, "CH": 1, "CH2=CH": 1, "CHO": 1}, "smiles"),
+    ("CC(C=C)C=O", {"CH3": 1, "CH": 1, "CH2=CH": 1, "HCO": 1}, "smiles"),
     # Cinnamaldehyde
     (
         "C1=CC=C(C=C1)C=CC=O",
-        {"ACH": 5, "AC": 1, "CH=CH": 1, "CHO": 1},
+        {"ACH": 5, "AC": 1, "CH=CH": 1, "HCO": 1},
         "smiles",
     ),
     # benzaldehyde
-    ("C1=CC=C(C=C1)C=O", {"ACH": 5, "AC": 1, "CHO": 1}, "smiles"),
+    ("C1=CC=C(C=C1)C=O", {"ACH": 5, "AC": 1, "HCO": 1}, "smiles"),
     # cyclohexanecarbaldehyde
     (
         "C1CCC(CC1)C=O",
         {
             "CH2": 5,
             "CH": 1,
-            "CHO": 1,
+            "HCO": 1,
         },
         "smiles",
     ),
     # pentanal
-    ("CCCCC=O", {"CH3": 1, "CH2": 3, "CHO": 1}, "smiles"),
+    ("CCCCC=O", {"CH3": 1, "CH2": 3, "HCO": 1}, "smiles"),
     # 3-methylbutanal
-    ("CC(C)CC=O", {"CH3": 2, "CH2": 1, "CH": 1, "CHO": 1}, "smiles"),
+    ("CC(C)CC=O", {"CH3": 2, "CH2": 1, "CH": 1, "HCO": 1}, "smiles"),
     # acetaldehyde
-    ("CC=O", {"CH3": 1, "CHO": 1}, "smiles"),
+    ("CC=O", {"CH3": 1, "HCO": 1}, "smiles"),
     # 2-Hexyl-3-Phenyl-2-Propenal
     (
         r"CCCCCC\C(C=O)=C/C1=CC=CC=C1",
-        {"ACH": 5, "AC": 1, "CH=C": 1, "CH2": 5, "CH3": 1, "CHO": 1},
+        {"ACH": 5, "AC": 1, "CH=C": 1, "CH2": 5, "CH3": 1, "HCO": 1},
         "smiles",
     ),
 ]
@@ -54,6 +54,6 @@
 @pytest.mark.UNIFAC
 @pytest.mark.PSRK
 @pytest.mark.parametrize("identifier, result, identifier_type", trials_unifac)
-def test_cho_unifac(identifier, result, identifier_type):
+def test_HCO_unifac(identifier, result, identifier_type):
     assert ug.get_unifac_groups(identifier, identifier_type) == result
     assert ug.get_psrk_groups(identifier, identifier_type) == result
diff --git a/tests/classic_unifac_groups/test_13_ch2o.py b/tests/classic_unifac_groups/test_13_ch2o.py
@@ -4,15 +4,15 @@
 
 
 # =============================================================================
-# 13- CH2O Main group: CH3O, CH2O, CH-O, THF
+# 13- CH2O Main group: CH3O, CH2O, CHO, THF
 # =============================================================================
 
 # UNIFAC
 trials_unifac = [
     # 4-flavanol
     (
         "OC1CC(OC2=CC=CC=C12)C1=CC=CC=C1",
-        {"ACH": 9, "AC": 2, "ACCH": 1, "CH-O": 1, "CH2": 1, "OH": 1},
+        {"ACH": 9, "AC": 2, "ACCH": 1, "CHO": 1, "CH2": 1, "OH": 1},
         "smiles",
     ),
     (
@@ -28,15 +28,15 @@
     # tetrahydrofuran
     ("C1CCOC1", {"THF": 1}, "smiles"),
     # diisopropyl ether
-    ("CC(C)OC(C)C", {"CH3": 4, "CH": 1, "CH-O": 1}, "smiles"),
+    ("CC(C)OC(C)C", {"CH3": 4, "CH": 1, "CHO": 1}, "smiles"),
     # diethyl ether
     ("CCOCC", {"CH3": 2, "CH2": 1, "CH2O": 1}, "smiles"),
     # dimethyl ether
     ("COC", {"CH3": 1, "CH3O": 1}, "smiles"),
     # 2H-Pyran, 2-(cyclohexyloxy)tetrahydro-
     (
         "C1CCC(CC1)OC2CCCCO2",
-        {"CH2": 8, "CH": 1, "CH2O": 1, "CH-O": 1},
+        {"CH2": 8, "CH": 1, "CH2O": 1, "CHO": 1},
         "smiles",
     ),
     # Problematic ones
@@ -80,20 +80,20 @@
     ("COCOC(C)OCOC", {"CH3O": 2, "CH2O": 2, "CH": 1, "CH3": 1}, "smiles"),
     (
         "CC(C)OCOC(C)OCOC(C)C",
-        {"CH3": 5, "CH": 1, "CHO": 2, "CH2O": 2},
+        {"CH3": 5, "CH": 1, "HCO": 2, "CH2O": 2},
         "smiles",
     ),
     (
         "CC(C)OCOCC(OCOC(C)C)OCOC(C)C",
-        {"CH3": 6, "CH": 2, "CH2O": 4, "CHO": 2},
+        {"CH3": 6, "CH": 2, "CH2O": 4, "HCO": 2},
         "smiles",
     ),
     (
         "CC(C)OCOC(OCOC(C)C)OCOC(C)C",
-        {"CH3": 6, "CHO": 3, "CH2O": 3, "CH": 1},
+        {"CH3": 6, "HCO": 3, "CH2O": 3, "CH": 1},
         "smiles",
     ),
-    ("CC(C)OCOC(C)C", {"CH3": 4, "CHO": 1, "CH2O": 1, "CH": 1}, "smiles"),
+    ("CC(C)OCOC(C)C", {"CH3": 4, "HCO": 1, "CH2O": 1, "CH": 1}, "smiles"),
     ("CCOCOCC", {"CH3": 2, "CH2O": 2, "CH2": 1}, "smiles"),
     ("COCOC", {"CH3O": 2, "CH2": 1}, "smiles"),
     # Impossibles

diff --git a/tests/classic_unifac_groups/test_41_coo.py b/tests/classic_unifac_groups/test_41_coo.py
@@ -49,10 +49,9 @@
 ]
 
 
-@pytest.mark.COO
 @pytest.mark.UNIFAC
+@pytest.mark.PSRK
 @pytest.mark.parametrize("identifier, result, identifier_type", trials_unifac)
 def test_coo_unifac(identifier, result, identifier_type):
-    groups = ug.Groups(identifier, identifier_type)
-    assert groups.unifac_groups == result
-    assert groups.psrk_groups == result
+    assert ug.get_unifac_groups(identifier, identifier_type) == result
+    assert ug.get_psrk_groups(identifier, identifier_type) == result
diff --git a/tests/classic_unifac_groups/test_42_sih2.py b/tests/classic_unifac_groups/test_42_sih2.py
@@ -22,10 +22,9 @@
 ]
 
 
-@pytest.mark.SIH2
 @pytest.mark.UNIFAC
+@pytest.mark.PSRK
 @pytest.mark.parametrize("identifier, result, identifier_type", trials_unifac)
 def test_sih2_unifac(identifier, result, identifier_type):
-    groups = ug.Groups(identifier, identifier_type)
-    assert groups.unifac_groups == result
-    assert groups.psrk_groups == result
+    assert ug.get_unifac_groups(identifier, identifier_type) == result
+    assert ug.get_psrk_groups(identifier, identifier_type) == result