Fix UT

epam · Sep 10, 2024 · 73bd386 · 73bd386
1 parent 6e5eb35
commit 73bd386
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Showing 2 changed files with 24 additions and 91 deletions.
diff --git a/api/tests/integration/tests/formats/helm_to_ket.py b/api/tests/integration/tests/formats/helm_to_ket.py
@@ -40,7 +40,7 @@ def find_diff(a, b):
     "helm_mixed_custom": "RNA1{[dR](A:10+C:20+G:30+T:50)P.[dR](A:10+C:20+G:30+T:50)P.[dR](A+C+G+T)}$$$$V2.0",
     "aminoacids_variants": "PEPTIDE1{(D+N).(L+I).(E+Q).(A+C+D+E+F+G+H+I+K+L+M+N+O+P+Q+R+S+T+U+V+W+Y)}$$$$V2.0",
     "helm_smiles": "PEPTIDE1{G.[[*]N[C@@H](C=O)C([*])=O |$_R1;;;;;;_R2;$|].C}|PEPTIDE2{G.[[*:1]N[C@@H](C=O)C([*:2])=O].C}$$$$",
-    "helm_smiles_sugar": "RNA1{[O1[C@@H]%91[C@H](O)[C@H](O%92)[C@H]1CO%93.[*:3]%91.[*:1]%93.[*:2]%92 |$;;;;;;;;;_R3;_R1;_R2$|](A)P}$$$$V2.0",
+    "helm_smiles_sugar": "RNA1{[C([*:3])[C@@H](O[*:2])CO[*:1]](A)P}$$$$V2.0",
 }
 
 lib = indigo.loadMonomerLibraryFromFile(

diff --git a/api/tests/integration/tests/formats/ref/helm_smiles_sugar.ket b/api/tests/integration/tests/formats/ref/helm_smiles_sugar.ket
@@ -87,63 +87,47 @@
         "alias": "Mod0",
         "attachmentPoints": [
             {
-                "attachmentAtom": 8,
+                "attachmentAtom": 6,
                 "label": "R1",
                 "leavingGroup": {
                     "atoms": [
-                        10
+                        7
                     ]
                 }
             },
             {
-                "attachmentAtom": 5,
+                "attachmentAtom": 3,
                 "label": "R2",
                 "leavingGroup": {
                     "atoms": [
-                        11
+                        4
                     ]
                 }
             },
             {
-                "attachmentAtom": 1,
+                "attachmentAtom": 0,
                 "label": "R3",
                 "leavingGroup": {
                     "atoms": [
-                        9
+                        1
                     ]
                 }
             }
         ],
         "atoms": [
-            {
-                "label": "O",
-                "location": [
-                    -1.202434,
-                    -1.082676,
-                    0.000000
-                ]
-            },
             {
                 "label": "C",
                 "location": [
-                    -0.336408,
-                    -1.582676,
-                    0.000000
-                ]
-            },
-            {
-                "label": "C",
-                "location": [
-                    0.406736,
-                    -0.913545,
+                    0.500000,
+                    -0.866025,
                     0.000000
                 ]
             },
             {
-                "label": "O",
+                "label": "H",
                 "location": [
-                    1.384884,
-                    -1.121457,
+                    -0.000000,
+                    -1.732051,
                     0.000000
                 ]
             },
@@ -164,49 +148,33 @@
                 ]
             },
             {
-                "label": "C",
+                "label": "H",
                 "location": [
-                    -0.994522,
-                    -0.104528,
+                    1.500000,
+                    0.866025,
                     0.000000
                 ]
             },
             {
                 "label": "C",
                 "location": [
-                    -1.663653,
-                    0.638616,
+                    -1.000000,
+                    0.000000,
                     0.000000
                 ]
             },
             {
                 "label": "O",
                 "location": [
-                    -2.641800,
-                    0.430705,
-                    0.000000
-                ]
-            },
-            {
-                "label": "H",
-                "location": [
-                    -0.231880,
-                    -2.577198,
-                    0.000000
-                ]
-            },
-            {
-                "label": "H",
-                "location": [
-                    -3.310931,
-                    1.173849,
+                    -1.500000,
+                    0.866025,
                     0.000000
                 ]
             },
             {
                 "label": "H",
                 "location": [
-                    1.500000,
+                    -2.500000,
                     0.866025,
                     0.000000
                 ]
@@ -223,7 +191,7 @@
             {
                 "type": 1,
                 "atoms": [
-                    1,
+                    0,
                     2
                 ]
             },
@@ -237,65 +205,30 @@
             {
                 "type": 1,
                 "atoms": [
-                    2,
+                    3,
                     4
                 ]
             },
             {
                 "type": 1,
                 "atoms": [
-                    4,
+                    2,
                     5
                 ]
             },
             {
                 "type": 1,
                 "atoms": [
-                    4,
+                    5,
                     6
                 ]
             },
-            {
-                "type": 1,
-                "atoms": [
-                    6,
-                    0
-                ]
-            },
             {
                 "type": 1,
                 "atoms": [
                     6,
                     7
                 ]
-            },
-            {
-                "type": 1,
-                "atoms": [
-                    7,
-                    8
-                ]
-            },
-            {
-                "type": 1,
-                "atoms": [
-                    9,
-                    1
-                ]
-            },
-            {
-                "type": 1,
-                "atoms": [
-                    10,
-                    8
-                ]
-            },
-            {
-                "type": 1,
-                "atoms": [
-                    11,
-                    5
-                ]
             }
         ]
     },