public static IAtomContainer PineappleSmell() { var pineappleSmell = new AtomContainer(); var carbons = new[] { pineappleSmell.AddAtom("C"), pineappleSmell.AddAtom("C"), pineappleSmell.AddAtom("C"), pineappleSmell.AddAtom("C"), pineappleSmell.AddAtom("C"), pineappleSmell.AddAtom("C"), pineappleSmell.AddAtom("C"), pineappleSmell.AddAtom("C"), }; var oxygens = new[] { pineappleSmell.AddAtom("O"), pineappleSmell.AddAtom("O") }; pineappleSmell.AddBond(carbons[0], carbons[1], BondOrder.Single); pineappleSmell.AddBond(carbons[1], carbons[2], BondOrder.Single); pineappleSmell.AddBond(carbons[2], carbons[3], BondOrder.Single); pineappleSmell.AddBond(carbons[3], carbons[4], BondOrder.Single); pineappleSmell.AddBond(carbons[4], oxygens[0], BondOrder.Double); pineappleSmell.AddBond(carbons[4], oxygens[1], BondOrder.Single); pineappleSmell.AddBond(oxygens[1], carbons[5], BondOrder.Single); pineappleSmell.AddBond(carbons[5], carbons[6], BondOrder.Single); pineappleSmell.AddBond(carbons[6], carbons[7], BondOrder.Single); pineappleSmell.SetProperty(NCDK.CDKPropertyName.Title, nameof(pineappleSmell)); return(pineappleSmell); }
public static IAtomContainer WashingSoda() { var co3 = new AtomContainer(); var carbon = co3.AddAtom("C"); co3.AddBond(carbon, co3.AddAtom("O"), BondOrder.Double); for (var i = 0; i < 2; i++) { var oxy = co3.AddAtom("O"); oxy.FormalCharge = -1; co3.AddBond(carbon, oxy, BondOrder.Single); } var washingSoda = new Crystal(co3); var sodium00 = washingSoda.AddAtom("Na"); sodium00.FormalCharge = 1; var sodium01 = washingSoda.AddAtom("Na"); sodium01.FormalCharge = 1; washingSoda.Title = nameof(washingSoda); return(washingSoda); }
public static IAtomContainer RootKiller() { var mol = new AtomContainer(); var sulfur = mol.AddAtom("S"); for (var i = 0; i < 2; i++) { mol.AddBond(sulfur, mol.AddAtom("O"), BondOrder.Double); } var oxy00 = mol.AddAtom("O"); oxy00.FormalCharge = -1; mol.AddBond(sulfur, oxy00, BondOrder.Single); var oxy01 = mol.AddAtom("O"); oxy01.FormalCharge = -1; mol.AddBond(sulfur, oxy01, BondOrder.Single); var rootKiller = new Crystal(mol); var mg = rootKiller.AddAtom("Cu"); mg.FormalCharge = 2; rootKiller.Title = nameof(rootKiller); return(rootKiller); }
public static IAtomContainer EpsomSalt() { var mol = new AtomContainer(); var sulfur = mol.AddAtom("S"); for (var i = 0; i < 2; i++) { mol.AddBond(sulfur, mol.AddAtom("O"), BondOrder.Double); } var oxy00 = mol.AddAtom("O"); oxy00.FormalCharge = -1; mol.AddBond(sulfur, oxy00, BondOrder.Single); var oxy01 = mol.AddAtom("O"); oxy01.FormalCharge = -1; mol.AddBond(sulfur, oxy01, BondOrder.Single); var epsomSalt = new Crystal(mol); var mg = epsomSalt.AddAtom("Mg"); mg.FormalCharge = 2; epsomSalt.Title = nameof(epsomSalt); return(epsomSalt); }
public static IAtomContainer BakingSoda() { var co3h = new AtomContainer(); var carbon = co3h.AddAtom("C"); co3h.AddBond(carbon, co3h.AddAtom("O"), BondOrder.Double); var oxy00 = co3h.AddAtom("O"); co3h.AddBond(carbon, oxy00, BondOrder.Single); co3h.AddBond(oxy00, co3h.AddAtom("H"), BondOrder.Single); var oxy01 = co3h.AddAtom("O"); oxy01.FormalCharge = -1; co3h.AddBond(carbon, oxy01, BondOrder.Single); var bakingSoda = new Crystal(co3h); var sodium = bakingSoda.AddAtom("Na"); sodium.FormalCharge = 1; bakingSoda.Title = nameof(bakingSoda); return(bakingSoda); }
public static IAtomContainer Quicklime() { var quicklime = new AtomContainer(); quicklime.AddBond(quicklime.AddAtom("O"), quicklime.AddAtom("Ca"), BondOrder.Double); quicklime.Title = nameof(quicklime); return(quicklime); }
public static IAtomContainer MuriaticAcid() { var muriaticAcid = new AtomContainer(); muriaticAcid.AddBond(muriaticAcid.AddAtom("Cl"), muriaticAcid.AddAtom("H"), BondOrder.Single); muriaticAcid.Title = nameof(muriaticAcid); return(muriaticAcid); }
public static IAtomContainer Nos() { var nos = new AtomContainer(); var nitrogen = nos.AddAtom("N"); nos.AddBond(nitrogen, nos.AddAtom("O"), BondOrder.Single); nos.AddBond(nitrogen, nos.AddAtom("O"), BondOrder.Single); nos.Title = nameof(nos); return(nos); }
public static IAtomContainer Glycine() { var glycine = new AtomContainer(); var nitrogen = glycine.AddAtom("N"); for (var i = 0; i < 2; i++) { glycine.AddBond(nitrogen, glycine.AddAtom("H"), BondOrder.Single); } var carbon0 = glycine.AddAtom("C"); glycine.AddBond(nitrogen, carbon0, BondOrder.Single); for (var i = 0; i < 2; i++) { glycine.AddBond(carbon0, glycine.AddAtom("H"), BondOrder.Single); } var carbon1 = glycine.AddAtom("C"); glycine.AddBond(carbon0, carbon1, BondOrder.Single); glycine.AddBond(carbon1, glycine.AddAtom("O"), BondOrder.Double); var oxy = glycine.AddAtom("O"); glycine.AddBond(carbon1, oxy, BondOrder.Single); glycine.AddBond(oxy, glycine.AddAtom("H"), BondOrder.Single); glycine.SetProperty(NCDK.CDKPropertyName.Title, nameof(glycine)); return(glycine); }
public static IAtomContainer RubbingAlcohol() { var rubbingAlcohol = new AtomContainer(); var carbonTop = rubbingAlcohol.AddAtom("C"); for (var i = 0; i < 3; i++) { rubbingAlcohol.AddBond(carbonTop, rubbingAlcohol.AddAtom("H"), BondOrder.Single); } var carbonBottom = rubbingAlcohol.AddAtom("C"); for (var i = 0; i < 3; i++) { rubbingAlcohol.AddBond(carbonBottom, rubbingAlcohol.AddAtom("H"), BondOrder.Single); } var carbonCenter = rubbingAlcohol.AddAtom("C"); rubbingAlcohol.AddBond(carbonCenter, carbonTop, BondOrder.Single); rubbingAlcohol.AddBond(carbonCenter, carbonBottom, BondOrder.Single); rubbingAlcohol.AddBond(carbonCenter, rubbingAlcohol.AddAtom("H"), BondOrder.Single); var oxy = rubbingAlcohol.AddAtom("O"); rubbingAlcohol.AddBond(carbonCenter, oxy, BondOrder.Single); rubbingAlcohol.AddBond(oxy, rubbingAlcohol.AddAtom("H"), BondOrder.Single); rubbingAlcohol.SetProperty(NCDK.CDKPropertyName.Title, nameof(rubbingAlcohol)); return(rubbingAlcohol); }
public static IAtomContainer CitricAcid() { var citricAcid = new AtomContainer(); var carbons = Enumerable.Range(0, 6).Select(i => citricAcid.AddAtom("C")).ToList(); var oxygens = Enumerable.Range(0, 7).Select(i => citricAcid.AddAtom("O")).ToList(); citricAcid.AddBond(oxygens[0], citricAcid.AddAtom("H"), BondOrder.Single); citricAcid.AddBond(oxygens[0], carbons[0], BondOrder.Single); citricAcid.AddBond(oxygens[1], carbons[0], BondOrder.Double); citricAcid.AddBond(carbons[0], carbons[1], BondOrder.Single); citricAcid.AddBond(carbons[1], citricAcid.AddAtom("H"), BondOrder.Single); citricAcid.AddBond(carbons[1], citricAcid.AddAtom("H"), BondOrder.Single); citricAcid.AddBond(carbons[1], carbons[2], BondOrder.Single); citricAcid.AddBond(oxygens[2], citricAcid.AddAtom("H"), BondOrder.Single); citricAcid.AddBond(carbons[2], oxygens[2], BondOrder.Single); citricAcid.AddBond(carbons[2], carbons[3], BondOrder.Single); citricAcid.AddBond(oxygens[3], citricAcid.AddAtom("H"), BondOrder.Single); citricAcid.AddBond(carbons[3], oxygens[3], BondOrder.Single); citricAcid.AddBond(carbons[3], oxygens[4], BondOrder.Double); citricAcid.AddBond(carbons[2], carbons[4], BondOrder.Single); citricAcid.AddBond(carbons[4], citricAcid.AddAtom("H"), BondOrder.Single); citricAcid.AddBond(carbons[4], citricAcid.AddAtom("H"), BondOrder.Single); citricAcid.AddBond(carbons[4], carbons[5], BondOrder.Single); citricAcid.AddBond(oxygens[5], citricAcid.AddAtom("H"), BondOrder.Single); citricAcid.AddBond(carbons[5], oxygens[5], BondOrder.Single); citricAcid.AddBond(carbons[5], oxygens[6], BondOrder.Double); citricAcid.Title = nameof(citricAcid); return(citricAcid); }
public static IAtomContainer Hydronium() { var hydronium = new AtomContainer(); var oxy = hydronium.AddAtom("O"); for (var i = 0; i < 3; i++) { hydronium.AddBond(oxy, hydronium.AddAtom("H"), BondOrder.Single); } hydronium.Title = nameof(hydronium); return(hydronium); }
/// <remarks> /// <![CDATA[ /// Ammonium Acetate by neutralizing clear household ammonia with /// distilled white vinegar and evaporating to dryness /// Ammonium Chloride by neutralizing clear household ammonia with /// hardware store muriatic acid and evaporating to dryness /// ]]> /// </remarks> public static IAtomContainer Ammonia() { var ammonia = new AtomContainer(); var nitrogen = ammonia.AddAtom("N"); for (var i = 0; i < 3; i++) { ammonia.AddBond(nitrogen, ammonia.AddAtom("H"), BondOrder.Single); } ammonia.Title = nameof(ammonia); return(ammonia); }
public static IAtomContainer Rust() { var rust = new AtomContainer(); var oxygen = Enumerable.Range(0, 3).Select(i => rust.AddAtom("O")).ToList(); var iron = Enumerable.Range(0, 2).Select(i => rust.AddAtom("Fe")).ToList(); rust.AddBond(oxygen[0], iron[0], BondOrder.Double); rust.AddBond(iron[0], oxygen[1], BondOrder.Single); rust.AddBond(oxygen[1], iron[1], BondOrder.Single); rust.AddBond(iron[1], oxygen[2], BondOrder.Double); rust.Title = "rust"; return(rust); }
public static IAtomContainer Methenium() { var methenium = new AtomContainer(); var carbon = methenium.AddAtom("C"); for (var i = 0; i < 3; i++) { methenium.AddBond(carbon, methenium.AddAtom("H"), BondOrder.Single); } //the electron pair is gone carbon.FormalCharge = 1; methenium.Title = nameof(methenium); return(methenium); }
/// <summary> /// see https://pubchem.ncbi.nlm.nih.gov/compound/6389 /// </summary> public static IAtomContainer Trichlorofluoromethane() { var trichlorofluoromethane = new AtomContainer(); var carbon = trichlorofluoromethane.AddAtom("C"); for (var i = 0; i < 3; i++) { trichlorofluoromethane.AddBond(carbon, trichlorofluoromethane.AddAtom("Cl"), BondOrder.Single); } trichlorofluoromethane.AddBond(carbon, trichlorofluoromethane.AddAtom("F"), BondOrder.Single); trichlorofluoromethane.SetProperty(NCDK.CDKPropertyName.Title, nameof(trichlorofluoromethane)); return(trichlorofluoromethane); }
public static IAtomContainer NitricAcid() { var nitricAcid = new AtomContainer(); var nitrogen = nitricAcid.AddAtom("N"); nitrogen.FormalCharge = 1; nitricAcid.AddBond(nitrogen, nitricAcid.AddAtom("O"), BondOrder.Double); var oxy = nitricAcid.AddAtom("O"); oxy.FormalCharge = -1; nitricAcid.AddBond(nitrogen, oxy, BondOrder.Single); var oh = nitricAcid.AddBond(nitricAcid.AddAtom("O"), nitricAcid.AddAtom("H"), BondOrder.Single); nitricAcid.AddBond(nitrogen, oh.Begin, BondOrder.Single); nitricAcid.Title = nameof(nitricAcid); return(nitricAcid); }
public static IAtomContainer Lye() { var hydroxideAnion = new AtomContainer(); var oxy = hydroxideAnion.AddAtom("O"); oxy.FormalCharge = -1; hydroxideAnion.AddBond(oxy, hydroxideAnion.AddAtom("H"), BondOrder.Single); var lye = new Crystal(hydroxideAnion); var sodium = lye.AddAtom("Na"); sodium.FormalCharge = 1; lye.Title = nameof(lye); return(lye); }
public static IAtomContainer Refrigerant() { var refrigerant = new AtomContainer(); var carbon = refrigerant.AddAtom("C"); for (var i = 0; i < 2; i++) { refrigerant.AddBond(carbon, refrigerant.AddAtom("Cl"), BondOrder.Single); } for (var i = 0; i < 2; i++) { refrigerant.AddBond(carbon, refrigerant.AddAtom("F"), BondOrder.Single); } refrigerant.SetProperty(NCDK.CDKPropertyName.Title, nameof(refrigerant)); return(refrigerant); }
public static IAtomContainer Acetonitrile() { var acetonitrile = new AtomContainer(); var carbon0 = acetonitrile.AddAtom("C"); for (var i = 0; i < 3; i++) { acetonitrile.AddBond(carbon0, acetonitrile.AddAtom("H"), BondOrder.Single); } var carbon1 = acetonitrile.AddAtom("C"); acetonitrile.AddBond(carbon0, carbon1, BondOrder.Single); acetonitrile.AddBond(carbon1, acetonitrile.AddAtom("N"), BondOrder.Triple); acetonitrile.SetProperty(NCDK.CDKPropertyName.Title, nameof(acetonitrile)); return(acetonitrile); }
public static IAtomContainer Water() { var water = new AtomContainer(); var oxy = water.AddAtom("O"); oxy.Charge = -0.5; var h1 = water.AddAtom("H"); h1.Charge = 0.25; var h2 = water.AddAtom("H"); h2.Charge = 0.25; water.AddBond(oxy, h1, BondOrder.Single); water.AddBond(oxy, h2, BondOrder.Single); water.SetProperty(NCDK.CDKPropertyName.Title, nameof(water)); return(water); }
public static IAtomContainer DiethylEther() { var diethylEther = new AtomContainer(); var carbon0 = diethylEther.AddAtom("C"); for (var i = 0; i < 3; i++) { diethylEther.AddBond(carbon0, diethylEther.AddAtom("H"), BondOrder.Single); } var carbon1 = diethylEther.AddAtom("C"); diethylEther.AddBond(carbon0, carbon1, BondOrder.Single); for (var i = 0; i < 2; i++) { diethylEther.AddBond(carbon1, diethylEther.AddAtom("H"), BondOrder.Single); } var oxy = diethylEther.AddAtom("O"); diethylEther.AddBond(carbon1, oxy, BondOrder.Single); var carbon2 = diethylEther.AddAtom("C"); diethylEther.AddBond(oxy, carbon2, BondOrder.Single); for (var i = 0; i < 2; i++) { diethylEther.AddBond(carbon2, diethylEther.AddAtom("H"), BondOrder.Single); } var carbon3 = diethylEther.AddAtom("C"); for (var i = 0; i < 3; i++) { diethylEther.AddBond(carbon3, diethylEther.AddAtom("H"), BondOrder.Single); } diethylEther.AddBond(carbon2, carbon3, BondOrder.Single); diethylEther.SetProperty(NCDK.CDKPropertyName.Title, nameof(diethylEther)); return(diethylEther); }
public static IAtomContainer WoodBleach() { var woodBleach = new AtomContainer(); var carbons = new IAtom[2]; for (var i = 0; i < 2; i++) { carbons[i] = woodBleach.AddAtom("C"); woodBleach.AddBond(carbons[i], woodBleach.AddAtom("O"), BondOrder.Double); var oxy = woodBleach.AddAtom("O"); woodBleach.AddBond(carbons[i], oxy, BondOrder.Single); woodBleach.AddBond(oxy, woodBleach.AddAtom("H"), BondOrder.Single); } woodBleach.AddBond(carbons[0], carbons[1], BondOrder.Single); woodBleach.Title = nameof(woodBleach); return(woodBleach); }
public static IAtomContainer Propane() { var propane = new AtomContainer(); var carbon = new[] { propane.AddAtom("C"), propane.AddAtom("C"), propane.AddAtom("C") }; propane.AddBond(carbon[0], carbon[1], BondOrder.Single); propane.AddBond(carbon[1], carbon[2], BondOrder.Single); for (var j = 0; j < 3; j++) { propane.AddBond(carbon[0], propane.AddAtom("H"), BondOrder.Single); } for (var j = 0; j < 2; j++) { propane.AddBond(carbon[1], propane.AddAtom("H"), BondOrder.Single); } for (var j = 0; j < 3; j++) { propane.AddBond(carbon[2], propane.AddAtom("H"), BondOrder.Single); } propane.SetProperty(NCDK.CDKPropertyName.Title, nameof(propane)); return(propane); }
public static IAtomContainer Ethanol() { var ethanol = new AtomContainer(); var carbon00 = ethanol.AddAtom("C"); for (var i = 0; i < 3; i++) { ethanol.AddBond(carbon00, ethanol.AddAtom("H"), BondOrder.Single); } var carbon01 = ethanol.AddAtom("C"); ethanol.AddBond(carbon00, carbon01, BondOrder.Single); for (var i = 0; i < 2; i++) { ethanol.AddBond(carbon01, ethanol.AddAtom("H"), BondOrder.Single); } var oxy = ethanol.AddAtom("O"); ethanol.AddBond(carbon01, oxy, BondOrder.Single); ethanol.AddBond(oxy, ethanol.AddAtom("H"), BondOrder.Single); ethanol.SetProperty(NCDK.CDKPropertyName.Title, nameof(ethanol)); return(ethanol); }
public static IAtomContainer Vinegar() { var vinegar = new AtomContainer(); var carbon0 = vinegar.AddAtom("C"); for (var i = 0; i < 3; i++) { vinegar.AddBond(carbon0, vinegar.AddAtom("H"), BondOrder.Single); } var carbon1 = vinegar.AddAtom("C"); vinegar.AddBond(carbon0, carbon1, BondOrder.Single); vinegar.AddBond(carbon1, vinegar.AddAtom("O"), BondOrder.Double); var oxy = vinegar.AddAtom("O"); vinegar.AddBond(carbon1, oxy, BondOrder.Single); vinegar.AddBond(oxy, vinegar.AddAtom("H"), BondOrder.Single); vinegar.SetProperty(NCDK.CDKPropertyName.Title, nameof(vinegar)); return(vinegar); }
public static IAtomContainer MethanesulfonicAcid() { var methanesulfonicAcid = new AtomContainer(); var sulfur = methanesulfonicAcid.AddAtom("S"); for (var i = 0; i < 2; i++) { methanesulfonicAcid.AddBond(sulfur, methanesulfonicAcid.AddAtom("O"), BondOrder.Double); } var oxy = methanesulfonicAcid.AddAtom("O"); methanesulfonicAcid.AddBond(sulfur, oxy, BondOrder.Single); methanesulfonicAcid.AddBond(oxy, methanesulfonicAcid.AddAtom("H"), BondOrder.Single); var carbon = methanesulfonicAcid.AddAtom("C"); methanesulfonicAcid.AddBond(sulfur, carbon, BondOrder.Single); for (var i = 0; i < 3; i++) { methanesulfonicAcid.AddBond(carbon, methanesulfonicAcid.AddAtom("H"), BondOrder.Single); } methanesulfonicAcid.Title = nameof(methanesulfonicAcid); return(methanesulfonicAcid); }
public static IAtomContainer Bleach() { var hypochlorite = new AtomContainer(); var oxygen = hypochlorite.AddAtom("O"); var chloride = hypochlorite.AddAtom("Cl"); chloride.FormalCharge = -1; hypochlorite.AddBond(oxygen, chloride, BondOrder.Single); var bleach = new Crystal(hypochlorite); var sodium = bleach.AddAtom("Na"); sodium.FormalCharge = 1; bleach.Title = nameof(bleach); return(bleach); }
public static IAtomContainer Methylamine() { var methylamine = new AtomContainer(); var carbon = methylamine.AddAtom("C"); var nitrogen = methylamine.AddAtom("N"); for (var i = 0; i < 3; i++) { methylamine.AddBond(carbon, methylamine.AddAtom("H"), BondOrder.Single); } for (var i = 0; i < 2; i++) { methylamine.AddBond(nitrogen, methylamine.AddAtom("H"), BondOrder.Single); } methylamine.AddBond(carbon, nitrogen, BondOrder.Single); methylamine.Title = nameof(methylamine); return(methylamine); }
public static IAtomContainer DDT() { var ddt = new AtomContainer(); var benzeneLeft = Benzene(); benzeneLeft.AddBond(benzeneLeft.Atoms[0], benzeneLeft.AddAtom("Cl"), BondOrder.Single); var benzeneRight = Benzene(); benzeneRight.AddBond(benzeneRight.Atoms[0], benzeneRight.AddAtom("Cl"), BondOrder.Single); var carbon00 = ddt.AddAtom("C"); benzeneLeft.Atoms.Add(carbon00); benzeneLeft.AddBond(benzeneLeft.Atoms[3], carbon00, BondOrder.Single); benzeneRight.Atoms.Add(carbon00); benzeneRight.AddBond(benzeneRight.Atoms[3], carbon00, BondOrder.Single); ddt.AddAtomContainer(benzeneLeft); ddt.AddAtomContainer(benzeneRight); var carbon01 = ddt.AddAtom("C"); ddt.AddBond(carbon00, carbon01, BondOrder.Single); for (var i = 0; i < 3; i++) { ddt.AddBond(carbon01, ddt.AddAtom("Cl"), BondOrder.Single); } ddt.SetProperty(NCDK.CDKPropertyName.Title, "DDT"); return(ddt); }