Fixes rdkit#7414

Fixes rdkit#7409
greglandrum · May 2, 2024 · b16fbc3 · b16fbc3
1 parent 187d2ca
commit b16fbc3
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Showing 4 changed files with 33 additions and 1 deletion.
diff --git a/Code/GraphMol/MolDraw2D/Wrap/testMolDraw2D.py b/Code/GraphMol/MolDraw2D/Wrap/testMolDraw2D.py
@@ -831,6 +831,13 @@ def testQueryColour(self):
         text = d2d.GetDrawingText()
         self.assertTrue("#7F7F7F" not in text)
 
+    def testGithub7409(self):
+        m = Chem.MolFromSmiles('CC |(-0.75,0,;0.75,0,)|')
+        m.GetConformer().SetId(5)
+        d2d = rdMolDraw2D.MolDraw2DCairo(200, 200)
+        # it's enough to check that this doesn't throw an exception
+        d2d.DrawMolecule(m)
+
 
 if __name__ == "__main__":
     unittest.main()
diff --git a/Code/GraphMol/MolDraw2D/catch_tests.cpp b/Code/GraphMol/MolDraw2D/catch_tests.cpp
@@ -9506,3 +9506,18 @@ M  END)CTAB"_ctab;
     outs.close();
   }
 }
+
+#ifdef RDK_BUILD_CAIRO_SUPPORT
+TEST_CASE(
+    "github #7409: drawing mol with a non zero confID results in bad confID error") {
+  SECTION("basics") {
+    auto m = "CC |(-0.75,0,;0.75,0,)|"_smiles;
+    REQUIRE(m);
+    CHECK(m->getNumConformers() == 1);
+    m->getConformer().setId(5);
+    MolDraw2DCairo drawer(350, 300);
+    // it's enough to test that this doesn't throw
+    drawer.drawMolecule(*m);
+  }
+}
+#endif
diff --git a/Code/GraphMol/SmilesParse/CXSmilesOps.cpp b/Code/GraphMol/SmilesParse/CXSmilesOps.cpp
@@ -2082,7 +2082,7 @@ std::string get_bond_config_block(
         int dirCode;
         bool reverse;
         Chirality::GetMolFileBondStereoInfo(
-            bond, wedgeBonds, &mol.getConformer(0), dirCode, reverse);
+            bond, wedgeBonds, &mol.getConformer(), dirCode, reverse);
         switch (dirCode) {
           case 1:
             bd = Bond::BondDir::BEGINWEDGE;

diff --git a/Code/GraphMol/SmilesParse/cxsmiles_test.cpp b/Code/GraphMol/SmilesParse/cxsmiles_test.cpp
@@ -1468,3 +1468,13 @@ TEST_CASE("write attachment points") {
   m->getAtomWithIdx(5)->setProp(common_properties::_fromAttachPoint, 2);
   CHECK(MolToCXSmiles(*m) == "*N[C@@H](C)C(*)=O |$_AP1;;;;;_AP2;$|");
 }
+
+TEST_CASE("github #7414: CXSmiles writer does not use default conformer ID") {
+  SECTION("basics") {
+    auto m = "CC |(-0.75,0,;0.75,0,)|"_smiles;
+    REQUIRE(m);
+    CHECK(m->getNumConformers() == 1);
+    m->getConformer().setId(5);
+    CHECK(MolToCXSmiles(*m) == "CC |(-0.75,0,;0.75,0,)|");
+  }
+}