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); }