public static IAtomContainer Sucrose() { var sucrose = CdkExtensions.ConvertSMILES("C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O"); sucrose.SetProperty(NCDK.CDKPropertyName.Title, nameof(sucrose)); return(sucrose); }
public static IAtomContainer Penicillin() { var penicillin = CdkExtensions.ConvertSMILES("CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C"); penicillin.SetProperty(NCDK.CDKPropertyName.Title, nameof(penicillin)); return(penicillin); }
/// <summary> /// Is two <see cref="Glucose"/> molecules /// See [https://pubchem.ncbi.nlm.nih.gov/compound/6255] /// </summary> /// <returns></returns> public static IAtomContainer Maltose() { var maltose = CdkExtensions.ConvertSMILES("C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O"); maltose.SetProperty(NCDK.CDKPropertyName.Title, nameof(maltose)); return(maltose); }
/// <summary> /// See [https://pubchem.ncbi.nlm.nih.gov/compound/6036] /// </summary> /// <returns></returns> public static IAtomContainer Galactose() { var galactose = CdkExtensions.ConvertSMILES("C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)O"); galactose.SetProperty(NCDK.CDKPropertyName.Title, nameof(galactose)); return(galactose); }
/// <summary> /// See [https://pubchem.ncbi.nlm.nih.gov/compound/2723872] /// </summary> /// <returns></returns> public static IAtomContainer Fructose() { var fructose = CdkExtensions.ConvertSMILES("C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O"); fructose.SetProperty(NCDK.CDKPropertyName.Title, nameof(fructose)); return(fructose); }
/// <summary> /// see https://pubchem.ncbi.nlm.nih.gov/compound/5288826#section=Canonical-SMILES /// </summary> /// <returns></returns> public static IAtomContainer Morphine() { var morphine = CdkExtensions.ConvertSMILES("CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O"); morphine.SetProperty(NCDK.CDKPropertyName.Title, nameof(morphine)); return(morphine); }