public virtual void TestGetStrands()
{
IBioPolymer oBioPolymer = (IBioPolymer)NewChemObject();
IStrand oStrand1 = oBioPolymer.Builder.NewStrand();
IStrand oStrand2 = oBioPolymer.Builder.NewStrand();
oStrand1.StrandName = "A";
oStrand2.StrandName = "B";
IMonomer oMono1 = oBioPolymer.Builder.NewMonomer();
oMono1.MonomerName = "TRP279";
IMonomer oMono2 = oBioPolymer.Builder.NewMonomer();
oMono2.MonomerName = "GLY123";
IAtom oAtom1 = oBioPolymer.Builder.NewAtom("C");
IAtom oAtom2 = oBioPolymer.Builder.NewAtom("C");
oBioPolymer.AddAtom(oAtom1, oMono1, oStrand1);
oBioPolymer.AddAtom(oAtom2, oMono2, oStrand2);
IDictionary <string, IStrand> strands = new Dictionary <string, IStrand>
{
{ "A", oStrand1 },
{ "B", oStrand2 }
};
Assert.IsTrue(Compares.AreDeepEqual(strands, oBioPolymer.GetStrandMap()));
}
public void TestCreateProtein()
{
IBioPolymer protein = ProteinBuilderTool.CreateProtein("GAGA", CDK.Builder);
Assert.IsNotNull(protein);
Assert.AreEqual(4, protein.GetMonomerMap().Count());
Assert.AreEqual(1, protein.GetStrandMap().Count());
Assert.AreEqual(18 + 1, protein.Atoms.Count);
// 1=terminal oxygen
Assert.AreEqual(14 + 3 + 1, protein.Bonds.Count);
// 3 = extra back bone bonds, 1=bond to terminal oxygen
}
public virtual void TestGetStrandCount()
{
IBioPolymer oBioPolymer = (IBioPolymer)NewChemObject();
IStrand oStrand1 = oBioPolymer.Builder.NewStrand();
oStrand1.StrandName = "A";
IMonomer oMono1 = oBioPolymer.Builder.NewMonomer();
oMono1.MonomerName = "TRP279";
IAtom oAtom1 = oBioPolymer.Builder.NewAtom("C");
oBioPolymer.AddAtom(oAtom1, oMono1, oStrand1);
Assert.AreEqual(1, oBioPolymer.GetStrandMap().Count());
}
private static List <IMonomer> GetMonomers(IBioPolymer iBioPolymer)
{
var monomList = new List <IMonomer>();
var strands = iBioPolymer.GetStrandMap();
var strandKeys = strands.Keys;
foreach (var key in strandKeys)
{
var aStrand = strands[key];
var tmp = aStrand.GetMonomerMap();
var keys = tmp.Keys;
foreach (var o1 in keys)
{
monomList.Add(tmp[o1]);
}
}
return(monomList);
}
