public void Negative_Formula_Gives_Negative_Mass() { string formula = "C-6H-12O-6"; var chem = new ChemicalFormula(formula); Assert.AreEqual(-180.15600, chem.AverageMass(), 0.0002); }
public void Empty_String() { string formula = ""; var chem = new ChemicalFormula(formula); Assert.AreEqual(0, chem.AverageMass()); }
public void Correct_MW_From_Valid_Formula_Carbonic() { // Carbonic - mMass results Assert.AreEqual(28852.3882, carbonic.MonoisotopicMass(), 0.0001); Assert.AreEqual(28869.9095, carbonic.AverageMass(), 0.1); }
public void Correct_MW_From_Valid_Formula_Peptide() { // Obtained from PubChem Assert.AreEqual(1982.142529, ubiquitin.MonoisotopicMass(), 0.00002); Assert.AreEqual(1983.34, ubiquitin.AverageMass(), 0.1); }
public void Correct_MW_From_Valid_Formula_Penicillin() { // Obtained from PubChem https://pubchem.ncbi.nlm.nih.gov/compound/5904#section=Chemical-and-Physical-Properties Assert.AreEqual(334.098728, penicillin.MonoisotopicMass(), 0.00002); Assert.AreEqual(334.39, penicillin.AverageMass(), 0.02); }
public void Correct_MW_From_Valid_Formula_Glucose() { // Obtained from PubChem https://pubchem.ncbi.nlm.nih.gov/compound/aldehydo-D-glucose#section=Chemical-and-Physical-Properties Assert.AreEqual(180.063388, glucose.MonoisotopicMass(), 0.00002); Assert.AreEqual(180.15600, glucose.AverageMass(), 0.0002); }