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Removing redundant hydrogen, these are not needed for the tests to be…
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… correct. Even without hydrogens the chiral smiles should be different and they are.

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
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johnmay authored and egonw committed Jul 31, 2013
1 parent 5323c8c commit 5978d9e
Showing 1 changed file with 0 additions and 6 deletions.
6 changes: 0 additions & 6 deletions src/test/org/openscience/cdk/smiles/SmilesGeneratorTest.java
Original file line number Diff line number Diff line change
Expand Up @@ -650,14 +650,10 @@ private void fixCarbonHCount(IAtomContainer mol) {
InputStream ins = this.getClass().getClassLoader().getResourceAsStream(filename);
MDLV2000Reader reader = new MDLV2000Reader(ins, Mode.STRICT);
IAtomContainer mol1 = reader.read(DefaultChemObjectBuilder.getInstance().newInstance(IAtomContainer.class));
addExplicitHydrogens(mol1);
new HydrogenPlacer().placeHydrogens2D(mol1, 1.0);
filename = "data/mdl/d-ala.mol";
ins = this.getClass().getClassLoader().getResourceAsStream(filename);
reader = new MDLV2000Reader(ins, Mode.STRICT);
IAtomContainer mol2 = reader.read(DefaultChemObjectBuilder.getInstance().newInstance(IAtomContainer.class));
addExplicitHydrogens(mol2);
new HydrogenPlacer().placeHydrogens2D(mol2, 1.0);
SmilesGenerator sg = new SmilesGenerator();
String smiles1 = sg.createChiralSMILES(mol1, new boolean[20]);
String smiles2 = sg.createChiralSMILES(mol2, new boolean[20]);
Expand All @@ -673,12 +669,10 @@ private void fixCarbonHCount(IAtomContainer mol) {
InputStream ins = this.getClass().getClassLoader().getResourceAsStream(filename);
MDLV2000Reader reader = new MDLV2000Reader(ins, Mode.STRICT);
IAtomContainer mol1 = reader.read(new AtomContainer());
new HydrogenPlacer().placeHydrogens2D(mol1, 1.0);
filename = "data/mdl/D+-glucose.mol";
ins = this.getClass().getClassLoader().getResourceAsStream(filename);
reader = new MDLV2000Reader(ins, Mode.STRICT);
IAtomContainer mol2 = reader.read(new AtomContainer());
new HydrogenPlacer().placeHydrogens2D(mol2, 1.0);
SmilesGenerator sg = new SmilesGenerator();
String smiles1 = sg.createChiralSMILES(mol1, new boolean[20]);
String smiles2 = sg.createChiralSMILES(mol2, new boolean[20]);
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