diff --git a/Code/JavaWrappers/gmwrapper/src-test/org/RDKit/SmilesDetailsTests.java b/Code/JavaWrappers/gmwrapper/src-test/org/RDKit/SmilesDetailsTests.java index 994d0ef52..cbe1702c6 100644 --- a/Code/JavaWrappers/gmwrapper/src-test/org/RDKit/SmilesDetailsTests.java +++ b/Code/JavaWrappers/gmwrapper/src-test/org/RDKit/SmilesDetailsTests.java @@ -632,7 +632,7 @@ public class SmilesDetailsTests extends GraphMolTest { mol = RWMol.MolFromSmiles(smi); assertNotNull(mol); refSmi = mol.MolToSmiles(true); - assertEquals("CCC(C=O)(C)C", refSmi); + assertEquals("CCC(C)(C)C=O", refSmi); } @@ -1278,7 +1278,7 @@ public class SmilesDetailsTests extends GraphMolTest { mol = RWMol.MolFromSmiles(smi); assertNotNull(mol); smi = mol.MolToSmiles(false, false, -1); - assertEquals("ClC1C(Br)CCCC1", smi); + assertEquals("ClC1CCCCC1Br", smi); smi = "[CH]1=[CH][CH]=[CH][CH]=[CH]1"; mol = RWMol.MolFromSmiles(smi); @@ -1330,41 +1330,6 @@ public class SmilesDetailsTests extends GraphMolTest { assertEquals("F/C=C/C=C(/Cl)Br", smi); - smi = mol.MolToSmiles(true, false, 0); - - assertEquals("C(=C(/Cl)Br)\\C=C\\F", smi); - - smi = "O=NC1=NOC(=N\\O)/C1=N\\O"; - mol = RWMol.MolFromSmiles(smi); - assertNotNull(mol); - smi = mol.MolToSmiles(true, false, -1); - - assertEquals("O=NC1=NOC(=N\\O)/C1=N\\O", smi); - - // ---------------------- - // the next two examples are a pair: - // vvvvvvvvvvvvvvvvvvvvvv - - smi = "O/N=C/1COCC1=N\\O"; - mol = RWMol.MolFromSmiles(smi); - assertNotNull(mol); - smi = mol.MolToSmiles(true, false, -1); - - assertEquals("O/N=C1\\C(=N\\O)COC1", smi); - - // this time the algorithm is forced to set - // the directionality on the ring closure bond: - - smi = "O/N=C/1COC[N+]1=N\\O"; - mol = RWMol.MolFromSmiles(smi); - assertNotNull(mol); - smi = mol.MolToSmiles(true, false, -1); - - assertEquals("O/N=C1\\COC/[N+]1=N/O", smi); - // ^^^^^^^^^^^^^^^^^^^^^^ - // end of the pair - // ---------------------- - } @Test