Backmerge: #2122 - Sugar R should not save in the IDT format (#2568)

epam · Oct 17, 2024 · 83a67a4 · 83a67a4
1 parent 493ca18
commit 83a67a4
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Showing 3 changed files with 6 additions and 2 deletions.
diff --git a/api/tests/integration/ref/formats/ket_to_idt.py.out b/api/tests/integration/ref/formats/ket_to_idt.py.out
@@ -36,7 +36,7 @@ Test ket-to-idt-alternatives-base: got expected error 'Cannot save IDT - only mi
 Test ket-to-idt-invalid-last-phosphate: got expected error 'Sequence saver: Cannot save molecule in IDT format - phosphate R cannot be last monomer in sequence.'
 Test ket-to-idt-invalid-nucleotide: got expected error 'IDT alias for group sugar:m2e2r base:z8c3G phosphate:mepo2 not found.'
 Test ket-to-idt-invalid-posphates: got expected error 'Sequence saver: Cannot save in IDT format - nonstandard connection found.'
-Test ket-to-idt-invalid-sugar: got expected error 'IDT alias for sugar:m2e2r not found.'
+Test ket-to-idt-invalid-sugar: got expected error 'Cannot save molecule in IDT format - sugar whithout base.'
 Test ket-to-idt-invalid-sugar-base: got expected error 'IDT alias for group sugar:m2e2r base:z8c3G not found.'
 Test ket-to-idt-invalid-sugar-phosphate: got expected error 'IDT alias for group sugar:m2e2r phosphate:mepo2 not found.'
 Test ket-to-idt-peptide: got expected error 'Sequence saver: Cannot save molecule in IDT format - expected sugar but found AminoAcid monomer DPhe4C.'

diff --git a/api/tests/integration/tests/formats/ket_to_idt.py b/api/tests/integration/tests/formats/ket_to_idt.py
@@ -88,7 +88,7 @@ def find_diff(a, b):
     "ket-to-idt-invalid-last-phosphate": "Sequence saver: Cannot save molecule in IDT format - phosphate R cannot be last monomer in sequence.",
     "ket-to-idt-invalid-nucleotide": "IDT alias for group sugar:m2e2r base:z8c3G phosphate:mepo2 not found.",
     "ket-to-idt-invalid-sugar-phosphate": "IDT alias for group sugar:m2e2r phosphate:mepo2 not found.",
-    "ket-to-idt-invalid-sugar": "IDT alias for sugar:m2e2r not found.",
+    "ket-to-idt-invalid-sugar": "Cannot save molecule in IDT format - sugar whithout base.",
     "ket-to-idt-invalid-sugar-base": "IDT alias for group sugar:m2e2r base:z8c3G not found.",
     "ket-to-idt-alternatives-base": "Cannot save IDT - only mixture supported but found alternatives.",
 }

diff --git a/core/indigo-core/molecule/src/sequence_saver.cpp b/core/indigo-core/molecule/src/sequence_saver.cpp
@@ -1052,6 +1052,10 @@ void SequenceSaver::saveIdt(KetDocument& doc, std::vector<std::deque<std::string
                     }
                 }
             }
+            else
+            {
+                throw Error("Cannot save molecule in IDT format - sugar whithout base.");
+            }
 
             if (sequence.size() > 0)
             { // process phosphate