public void Mr3()
{
var c0 = new AtomNode("C");
var c1 = new AtomNode("C");
var c2 = new AtomNode("C");
var n = new AtomNode("N");
var mole = new Molecule(c0);
mole.AddBondToLast(BondOrder.Single, c1);
mole.AddBondToLast(BondOrder.Single, c2);
mole.AddBondToLast(BondOrder.Triple, n);
var mass = float.Parse(mole.GetMolecularMass());
Assert.AreEqual(55, mass);
}
public void Formula3()
{
var c0 = new AtomNode("C");
var c1 = new AtomNode("C");
var c2 = new AtomNode("C");
var n = new AtomNode("N");
var mole = new Molecule(c0);
mole.AddBondToLast(BondOrder.Single, c1);
mole.AddBondToLast(BondOrder.Single, c2);
mole.AddBondToLast(BondOrder.Triple, n);
var formula = mole.GetMolecularFormula();
Assert.AreEqual("C3H5N", formula);
}
public void Smiles3()
{
var c0 = new AtomNode("C");
var c1 = new AtomNode("C");
var c2 = new AtomNode("C");
var n = new AtomNode("N");
var mole = new Molecule(c0);
mole.AddBondToLast(BondOrder.Single, c1);
mole.AddBondToLast(BondOrder.Single, c2);
mole.AddBondToLast(BondOrder.Triple, n);
var smiles = mole.ToSMILES();
Assert.AreEqual("CCC#N", smiles);
}
public void Mr2()
{
var c0 = new AtomNode("C");
var c1 = new AtomNode("C");
var c2 = new AtomNode("C");
var c3 = new AtomNode("C");
var o = new AtomNode("O");
var mole = new Molecule(c0);
mole.AddBondToLast(BondOrder.Single, c1);
mole.AddBond(BondOrder.Single, c1, c2);
mole.AddBond(BondOrder.Single, c2, c3);
mole.AddBondToLast(BondOrder.Double, o);
var mass = float.Parse(mole.GetMolecularMass());
Assert.AreEqual(72, mass);
}
public void Formula2()
{
var c0 = new AtomNode("C");
var c1 = new AtomNode("C");
var c2 = new AtomNode("C");
var c3 = new AtomNode("C");
var o = new AtomNode("O");
var mole = new Molecule(c0);
mole.AddBondToLast(BondOrder.Single, c1);
mole.AddBond(BondOrder.Single, c1, c2);
mole.AddBond(BondOrder.Single, c2, c3);
mole.AddBondToLast(BondOrder.Double, o);
var formula = mole.GetMolecularFormula();
Assert.AreEqual("C4H8O", formula);
}
public void Smiles2()
{
var c0 = new AtomNode("C");
var c1 = new AtomNode("C");
var c2 = new AtomNode("C");
var c3 = new AtomNode("C");
var o = new AtomNode("O");
var mole = new Molecule(c0);
mole.AddBondToLast(BondOrder.Single, c1);
mole.AddBond(BondOrder.Single, c1, c2);
mole.AddBond(BondOrder.Single, c2, c3);
mole.AddBondToLast(BondOrder.Double, o);
var smiles = mole.ToSMILES();
Assert.AreEqual("CCCC=O", smiles);
}
public void Mr5()
{
var c0 = new AtomNode("C");
var p = new AtomNode("P");
var h = new AtomNode("H");
var n = new AtomNode("N");
var o = new AtomNode("O");
var cl = new AtomNode("Cl");
var o2 = new AtomNode("O");
var mole = new Molecule(c0);
mole.AddBondToLast(BondOrder.Single, p);
mole.AddBondToLast(BondOrder.Single, cl);
mole.AddBond(BondOrder.Single, c0, h);
mole.AddBond(BondOrder.Single, p, n);
mole.AddBondToLast(BondOrder.Double, o);
mole.AddBond(BondOrder.Single, n, o2);
var mass = float.Parse(mole.GetMolecularMass());
Assert.AreEqual(128.5, mass);
}
public void Formula5()
{
var c0 = new AtomNode("C");
var p = new AtomNode("P");
var h = new AtomNode("H");
var n = new AtomNode("N");
var o = new AtomNode("O");
var cl = new AtomNode("Cl");
var o2 = new AtomNode("O");
var mole = new Molecule(c0);
mole.AddBondToLast(BondOrder.Single, p);
mole.AddBondToLast(BondOrder.Single, cl);
mole.AddBond(BondOrder.Single, c0, h);
mole.AddBond(BondOrder.Single, p, n);
mole.AddBondToLast(BondOrder.Double, o);
mole.AddBond(BondOrder.Single, n, o2);
var formula = mole.GetMolecularFormula();
Assert.AreEqual("CH4PClNO2", formula);
}
public void Smiles5()
{
var c0 = new AtomNode("C");
var p = new AtomNode("P");
var h = new AtomNode("H");
var n = new AtomNode("N");
var o = new AtomNode("O");
var cl = new AtomNode("Cl");
var o2 = new AtomNode("O");
var mole = new Molecule(c0);
mole.AddBondToLast(BondOrder.Single, p);
mole.AddBondToLast(BondOrder.Single, cl);
mole.AddBond(BondOrder.Single, c0, h);
mole.AddBond(BondOrder.Single, p, n);
mole.AddBondToLast(BondOrder.Double, o);
mole.AddBond(BondOrder.Single, n, o2);
var smiles = mole.ToSMILES();
Assert.AreEqual("CP(Cl)(N(=O)(O))", smiles);
}
public void Mr1()
{
var c0 = new AtomNode("C");
var c1 = new AtomNode("C");
var c2 = new AtomNode("C");
var c3 = new AtomNode("C");
var c4 = new AtomNode("C");
var c5 = new AtomNode("C");
var h = new AtomNode("H");
var mole = new Molecule(c0);
mole.AddBondToLast(BondOrder.Single, c1);
mole.AddBond(BondOrder.Single, c1, c2);
mole.AddBond(BondOrder.Single, c2, c3);
mole.AddBondToLast(BondOrder.Single, c4);
mole.AddBondToLast(BondOrder.Single, c5);
mole.AddBondToLast(BondOrder.Single, c0);
mole.AddBondToLast(BondOrder.Single, h);
var mass = float.Parse(mole.GetMolecularMass());
Assert.AreEqual(84, mass);
}
public void Formula1()
{
var c0 = new AtomNode("C");
var c1 = new AtomNode("C");
var c2 = new AtomNode("C");
var c3 = new AtomNode("C");
var c4 = new AtomNode("C");
var c5 = new AtomNode("C");
var h = new AtomNode("H");
var mole = new Molecule(c0);
mole.AddBondToLast(BondOrder.Single, c1);
mole.AddBond(BondOrder.Single, c1, c2);
mole.AddBond(BondOrder.Single, c2, c3);
mole.AddBondToLast(BondOrder.Single, c4);
mole.AddBondToLast(BondOrder.Single, c5);
mole.AddBondToLast(BondOrder.Single, c0);
mole.AddBondToLast(BondOrder.Single, h);
var formula = mole.GetMolecularFormula();
Assert.AreEqual("C6H12", formula);
}
public void Smiles1()
{
var c0 = new AtomNode("C");
var c1 = new AtomNode("C");
var c2 = new AtomNode("C");
var c3 = new AtomNode("C");
var c4 = new AtomNode("C");
var c5 = new AtomNode("C");
var h = new AtomNode("H");
var mole = new Molecule(c0);
mole.AddBondToLast(BondOrder.Single, c1);
mole.AddBond(BondOrder.Single, c1, c2);
mole.AddBond(BondOrder.Single, c2, c3);
mole.AddBondToLast(BondOrder.Single, c4);
mole.AddBondToLast(BondOrder.Single, c5);
mole.AddBondToLast(BondOrder.Single, c0);
mole.AddBondToLast(BondOrder.Single, h);
var smiles = mole.ToSMILES();
Assert.AreEqual("C1CCCCC1", smiles);
}
public void Mr4()
{
var c0 = new AtomNode("C");
var mole = new Molecule(c0);
for (int i = 0; i < 99; i++)
{
var c = new AtomNode("C");
mole.AddBondToLast(BondOrder.Single, c);
}
var mass = float.Parse(mole.GetMolecularMass());
Assert.AreEqual(1402, mass);
}
public void Formula4()
{
var c0 = new AtomNode("C");
var mole = new Molecule(c0);
for (int i = 0; i < 99; i++)
{
var c = new AtomNode("C");
mole.AddBondToLast(BondOrder.Single, c);
}
var formula = mole.GetMolecularFormula();
Assert.AreEqual("C100H202", formula);
}
public void Smiles4()
{
var c0 = new AtomNode("C");
var mole = new Molecule(c0);
var s = "C";
for (int i = 0; i < 20; i++)
{
var c = new AtomNode("C");
mole.AddBondToLast(BondOrder.Single, c);
s += "C";
}
var smiles = mole.ToSMILES();
Assert.AreEqual(s, smiles);
}
