public void Aliphatic_carbon_3_hydrogens() { IAtom a = AtomBuilder.Aliphatic(Element.Carbon) .NumOfHydrogens(3) .Build(); Assert.AreEqual(a.Element, Element.Carbon); Assert.AreEqual(a.NumOfHydrogens, 3); }
public void Aliphatic_carbon_class1() { IAtom a = AtomBuilder.Aliphatic(Element.Carbon) .AtomClass(1) .Build(); Assert.AreEqual(a.Element, Element.Carbon); Assert.AreEqual(a.AtomClass, 1); }
public void Aliphatic_carbon_14() { IAtom a = AtomBuilder.Aliphatic(Element.Carbon) .Isotope(13) .Build(); Assert.AreEqual(a.Element, Element.Carbon); Assert.AreEqual(a.Isotope, 13); }
public void Aliphatic_charged_carbon_plus1() { IAtom a = AtomBuilder.Aliphatic(Element.Carbon) .Cation .Build(); Assert.AreEqual(a.Element, Element.Carbon); Assert.AreEqual(a.Charge, +1); }
public void Aliphatic_charged_carbon_minus2() { IAtom a = AtomBuilder.Aliphatic(Element.Carbon) .Charge(-2) .Build(); Assert.AreEqual(a.Element, Element.Carbon); Assert.AreEqual(a.Charge, -2); }
public void Aliphatic_symbol_c() { IAtom a = AtomBuilder.Aliphatic("C").Build(); Assert.AreEqual(a.Element, Element.Carbon); Assert.AreEqual(a.Isotope, -1); Assert.AreEqual(a.Charge, 0); Assert.AreEqual(a.AtomClass, 0); Assert.AreEqual(a.IsAromatic(), false); }
public void Aliphatic_element_null() { try { IAtom a = AtomBuilder.Aliphatic((Element)null).Build(); Assert.Fail(); } catch (ArgumentNullException) { } }
public void Aliphatic_symbol_null() { try { IAtom a = AtomBuilder.Aliphatic((string)null).Build(); Assert.Fail(); } catch (ArgumentNullException) { } }
public void Aliphatic_element_n() { IAtom a = AtomBuilder.Aliphatic(Element.Nitrogen) .Build(); Assert.AreEqual(a.Element, Element.Nitrogen); Assert.AreEqual(a.Isotope, -1); Assert.AreEqual(a.Charge, 0); Assert.AreEqual(a.AtomClass, 0); Assert.AreEqual(a.IsAromatic(), false); }
public void Aliphatic_carbon_negative_hydrogens() { try { IAtom a = AtomBuilder.Aliphatic(Element.Carbon) .NumOfHydrogens(-3) .Build(); Assert.Fail(); } catch (ArgumentOutOfRangeException) { } }
public void Anticlockwise_parity() { GraphBuilder gb = GraphBuilder.Create(5); Graph g = gb.Add(AtomBuilder.Aliphatic("C").Build()) .Add(AtomImpl.AliphaticSubset.Nitrogen) .Add(AtomImpl.AliphaticSubset.Oxygen) .Add(AtomImpl.AliphaticSubset.Carbon) .Add(AtomBuilder.ExplicitHydrogen()) .Add(0, 1) .Add(0, 2) .Add(0, 3) .Add(0, 4) .CreateTetrahedral(0).LookingFrom(1) .Neighbors(2, 3, 4) .Parity(-1) .Build() .Build(); Assert.AreEqual(g.ToSmiles(), "[C@](N)(O)(C)[H]"); }
/// <summary> /// Add an aliphatic element with the specified number of carbons. /// </summary> /// <param name="e">element</param> /// <param name="hCount">number of hydrogens</param> /// <returns>graph builder for adding more atoms/connections</returns> public GraphBuilder Add(Element e, int hCount) { return(Add(AtomBuilder.Aliphatic(e) .NumOfHydrogens(hCount) .Build())); }
public void Aliphatic_carbon_class_negative() { IAtom a = AtomBuilder.Aliphatic(Element.Carbon) .AtomClass(-10) .Build(); }