public void ObtainNonPerfectCardinalBonds()
{
IAtom focus = Atom("C", 0, -0.40d, 3.37d);
IAtom north = Atom("C", 0, -0.43d, 4.18d);
IAtom east = Atom("O", 1, 0.44d, 3.33d);
IAtom south = Atom("C", 2, -0.42d, 2.65d);
IAtom west = Atom("H", 0, -1.21d, 3.36d);
IBond[] expected = new IBond[] {
new Bond(focus, north),
new Bond(focus, east),
new Bond(focus, south),
new Bond(focus, west)
};
IBond[] actual = FischerRecognition.CardinalBonds(focus,
new IBond[] { expected[1],
expected[2],
expected[3],
expected[0] }
);
Assert.IsTrue(Compares.AreDeepEqual(actual, expected));
}
public void ObtainCardinalBonds()
{
IAtom focus = Atom("C", 0, 0.80d, 0.42d);
IAtom north = Atom("C", 0, 0.80d, 1.24d);
IAtom east = Atom("O", 1, 1.63d, 0.42d);
IAtom south = Atom("C", 2, 0.80d, -0.41d);
IAtom west = Atom("H", 0, -0.02d, 0.42d);
IBond[] expected = new IBond[] {
new Bond(focus, north),
new Bond(focus, east),
new Bond(focus, south),
new Bond(focus, west)
};
IBond[] actual = FischerRecognition.CardinalBonds(focus,
new IBond[] { expected[1],
expected[2],
expected[3],
expected[0] }
);
Assert.IsTrue(Compares.AreDeepEqual(actual, expected));
}