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Radicals assigned to wrong atoms.
Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
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johnmay authored and egonw committed May 2, 2014
1 parent 62d462b commit 593a106
Showing 1 changed file with 3 additions and 3 deletions.
Expand Up @@ -771,9 +771,9 @@ public ReactionStructuresTest() {
IAtomContainer expected1 = builder.newInstance(IAtomContainer.class);
expected1.addAtom(builder.newInstance(IAtom.class,"C"));
expected1.addAtom(builder.newInstance(IAtom.class,"N"));
expected1.addSingleElectron(builder.newInstance(ISingleElectron.class,expected1.getAtom(0)));
expected1.addAtom(builder.newInstance(IAtom.class,"C"));
expected1.addSingleElectron(builder.newInstance(ISingleElectron.class,expected1.getAtom(1)));
expected1.addAtom(builder.newInstance(IAtom.class,"C"));
expected1.addSingleElectron(builder.newInstance(ISingleElectron.class,expected1.getAtom(2)));
expected1.addBond(0, 1, IBond.Order.SINGLE);
expected1.addBond(1, 2, IBond.Order.SINGLE);
expected1.addAtom(builder.newInstance(IAtom.class,"H"));
Expand All @@ -788,7 +788,7 @@ public ReactionStructuresTest() {
expected1.addBond(2, 7, IBond.Order.SINGLE);

String[] expectedTypes = {
"C.sp3","N.radical.planar","C.radical.planar","H","H","H","H","H"
"C.sp3","N.sp3.radical","C.radical.planar","H","H","H","H","H"
};
Assert.assertEquals(expectedTypes.length, expected1.getAtomCount());
for (int i=0; i<expectedTypes.length; i++) {
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