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Triplet = 2 unpaired electrons, not currently represented.

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
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1 parent df644b0 commit 658546da278d3bab887f56192a0c9c2e7e282246 @johnmay johnmay committed with egonw Mar 28, 2014
@@ -112,7 +112,7 @@
NONE(0, 0),
SINGLET(2, 1),
DOUBLET(1, 2),
- TRIPLET(3, 3);
+ TRIPLET(3, 2);
// the radical SDF value
private final int value;
@@ -1083,7 +1083,7 @@ public void testSingleTripletRadical() throws Exception {
molecule = reader.read(molecule);
reader.close();
- assertThat(molecule.getConnectedSingleElectronsCount(molecule.getAtom(1)), is(3));
+ assertThat(molecule.getConnectedSingleElectronsCount(molecule.getAtom(1)), is(2));
}
@Test
@@ -596,6 +596,8 @@ public void testSingleDoubletRadical() throws Exception {
}
+ // XXX: information loss, CDK does not distinquish between divalence
+ // singlet and triplet and only stores the unpaired electrons
@Test
public void testSingleTripletRadical() throws Exception {
@@ -612,10 +614,11 @@ public void testSingleTripletRadical() throws Exception {
String[] lines = sw.toString().split("\n");
+
assertThat("incorrect file length",
lines.length, is(9));
assertThat("incorrect radical output",
- lines[7], is("M RAD 1 2 3"));
+ lines[7], is("M RAD 1 2 1"));
}
@Test

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