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Removed a test of which the SMILES was outright broken
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Change-Id: I17655987e3fc641e7fe8e3b6e0ddb2e1756420c3

Signed-off-by: John May <john.wilkinsonmay@gmail.com>
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egonw authored and johnmay committed Oct 3, 2013
1 parent 97bada1 commit db55579
Showing 1 changed file with 0 additions and 14 deletions.
14 changes: 0 additions & 14 deletions src/test/org/openscience/cdk/tools/ATASaturationCheckerTest.java
Original file line number Diff line number Diff line change
Expand Up @@ -554,21 +554,7 @@ public void testNPolycyclicCompounds() throws CDKException {
}
Assert.assertEquals(4, doubleBondCount);
}

@Test
public void testIndoles1() throws CDKException {
IAtomContainer mol = sp.parseSmiles("c1ccc(C[C@@H](C(N[C@H](Cc2c3ccccc3[nH]c2)C(N[C@@H](CCCN)C(N[C@@H](Cc2ccc(cc2)O)C(N[C@H](C(N[C@@H]");
AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(mol);

atasc.decideBondOrder(mol, true);

int doubleBondCount = 0;
for (IBond bond : mol.bonds()) {
if (bond.getOrder() == IBond.Order.DOUBLE) doubleBondCount++;
}
Assert.assertEquals(7, doubleBondCount);
}

@Test
public void testIndoles2() throws CDKException {
IAtomContainer mol = sp.parseSmiles("Cl.Cl.Oc1ccc2CC3[C@](Cc4c(-c5ccccc5)c(C)[nH0](Cc5ccccc5)c4[C@@H]([C@](CCN3CC3CC3)(c2c1O1)2)1)2(O)");
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