public void UseMappingWhenNeitherFlagIsRaised() { var map = new Dictionary <string, string>() { { "N=C", "N5A" } }; Assert.AreEqual("N5A", MmffAromaticTypeMapping.GetAromaticType(map, 'A', "N=C", false, false)); }
public void AnionCarbonTypesAreNeitherAlphaOrBeta() { var map = new Dictionary <string, string>() { { "CB", "C5A" } }; Assert.AreEqual("C5", MmffAromaticTypeMapping.GetAromaticType(map, 'A', "CB", false, true)); }
public void AnionNitrogensAreAlwaysN5M() { var map = new Dictionary <string, string>() { { "N=C", "N5A" } }; Assert.AreEqual("N5M", MmffAromaticTypeMapping.GetAromaticType(map, 'A', "N=C", false, true)); }
public void ImidazoleNitrogenTypesAreNeitherAlphaOrBeta() { var map = new Dictionary <string, string>() { { "N=C", "N5A" } }; Assert.AreEqual("N5", MmffAromaticTypeMapping.GetAromaticType(map, 'A', "N=C", true, false)); }