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);
}
}
}
}