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); }