public void CreateTargetsFromEmpiricalFormulaOnlyLargePeptideTest1() { var util = new IqTargetUtilities(); var peptideSequence = "PEPITIDEPEPITIDEPEPITIDEPEPITIDEPEPITIDEPEPITIDEPEPITIDEPEPITIDEPEPITIDEPEPITIDEPEPITIDEPEPITIDEPEPITIDEPEPITIDEPEPITIDEPEPITIDEPEPITIDEPEPITIDEPEPITIDEPEPITIDEPEPITIDEPEPITIDEPEPITIDEPEPITIDEPEPITIDE"; var peptideUtil = new PeptideUtils(); var empiricalFormula = peptideUtil.GetEmpiricalFormulaForPeptideSequence(peptideSequence); var formulas = new string[] { empiricalFormula }; var targets = util.CreateTargets(formulas); foreach (var parentTarget in targets) { Console.WriteLine(parentTarget.ID + "\t" + parentTarget.MonoMassTheor.ToString("0.00000") + "\tNumChildren= " + parentTarget.ChildTargets().Count()); if (parentTarget.HasChildren()) { foreach (var childTarget in parentTarget.ChildTargets()) { Console.WriteLine("\t\t\t" + childTarget.ID + "\t" + childTarget.MonoMassTheor.ToString("0.00000") + "\t" + childTarget.MZTheor.ToString("0.00000") + "\t" + childTarget.ChargeState + "\t" + (1.00235d / childTarget.ChargeState).ToString("0.0000")); } } } }
public void CreateTargetsFromEmpiricalFormulaOnlyTest1() { var util = new IqTargetUtilities(); var formulas = new string[] { "C133H213N29O44", "C95H155N29O39", "C126H198N32O42", "C109H168N24O37", "C103H165N29O35" }; var targets = util.CreateTargets(formulas); foreach (var parentTarget in targets) { Console.WriteLine(parentTarget.ID + "\t" + parentTarget.MonoMassTheor.ToString("0.00000") + "\tNumChildren= " + parentTarget.ChildTargets().Count()); if (parentTarget.HasChildren()) { foreach (var childTarget in parentTarget.ChildTargets()) { Console.WriteLine("\t\t\t" + childTarget.ID + "\t" + childTarget.MonoMassTheor.ToString("0.000") + "\t" + childTarget.MZTheor.ToString("0.000") + "\t" + childTarget.ChargeState); } } } }