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update java tests

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This commit is contained in:
Greg Landrum
2012-06-29 03:55:18 +00:00
parent 2499e47ea0
commit e64b035f16
1 changed files with 2 additions and 37 deletions
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39
Code/JavaWrappers/gmwrapper/src-test/org/RDKit/SmilesDetailsTests.java
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@@ -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