public FunctionalGroupEditor(ChemInfo.FunctionalGroupCollection groups) { InitializeComponent(); fGroupColl = groups; fGroupEnum = groups.GetEnumerator(); fGroupEnum.MoveNext(); //while (fGroupEnum.Current.Name != "TRIAZOLE") fGroupEnum.MoveNext(); }
public Form1() { InitializeComponent(); //System.Data.SQLite.SQLiteConnection.CreateFile("MyDatabase.sqlite"); m_dbConnection = new System.Data.SQLite.SQLiteConnection("Data Source=..\\..\\Data\\SustainableChemistry.sqlite;Version=3;"); m_dbConnection.Open(); FunctionalGroups = new DataTable(); NamedReactions = new DataTable(); molecule = new ChemInfo.Molecule(); fGroups = new ChemInfo.FunctionalGroupCollection(); reactions = new ChemInfo.NamedReactionCollection(); this.trackBar1.Value = (int)(this.moleculeViewer1.Zoom * 100); documentPath = Environment.GetFolderPath(Environment.SpecialFolder.MyDocuments) + "\\USEPA\\SustainableChemistry"; this.OpenFunctionGroupExcelResource(); System.IO.FileStream fs = new System.IO.FileStream("..\\..\\Data\\references.dat", System.IO.FileMode.Open); // Construct a BinaryFormatter and use it to serialize the data to the stream. System.Runtime.Serialization.Formatters.Binary.BinaryFormatter formatter = new System.Runtime.Serialization.Formatters.Binary.BinaryFormatter(); try { m_References = (ChemInfo.References)formatter.Deserialize(fs); } catch (System.Runtime.Serialization.SerializationException e) { Console.WriteLine("Failed to deserialize. Reason: " + e.Message); throw; } finally { fs.Close(); } //Reads in functional groups from JSON file. This should be used after Excel file is completed. //var json = new System.Web.Script.Serialization.JavaScriptSerializer(); //functionalGroups = (List<ChemInfo.FunctionalGroup>)json.Deserialize(ChemInfo.Functionalities.AvailableFunctionalGroups(), typeof(List<ChemInfo.FunctionalGroup>)); // string text = ChemInfo.Functionalities.FunctionalGroups("P(c1ccccc1)(c1ccccc1)(N)=O", "json"); // Test code for generating a results file from a functional group name. //Results res = new Results("phosphoramidite", m_References); //string results = json.Serialize(res); // Initial code to load references from text RIS resource files. Can be deleted when done. //m_References = new ChemInfo.References(); //m_References.Add(new ChemInfo.Reference("phosphoramidite", "Diisoproprylethyamine Solvent", enc8.GetString(Properties.Resources.S0040403900813763))); //m_References.Add(new ChemInfo.Reference("phosphoramidite", "Diisoproprylethyamine Solvent", enc8.GetString(Properties.Resources.S0040403900942163))); //m_References.Add(new ChemInfo.Reference("phosphoramidite", "Diisoproprylethyamine Solvent", enc8.GetString(Properties.Resources.S0040403901904617))); //m_References.Add(new ChemInfo.Reference("phosphoramidite", "Diisoproprylethyamine Solvent", enc8.GetString(Properties.Resources.achs_jacsat105_661))); //m_References.Add(new ChemInfo.Reference("phosphate", "No Name", enc8.GetString(Properties.Resources.S1001841712003142))); //m_References.Add(new ChemInfo.Reference("phosphate", "Catalyst", Properties.Resources._10_1002_2Fchin_199605199)); //m_References.Add(new ChemInfo.Reference("phosphoramidite", "Catalyst Solvent", enc8.GetString(Properties.Resources.europepmc))); //m_References.Add(new ChemInfo.Reference("phosphoramidite", "Catalyst Solvent", enc8.GetString(Properties.Resources.europepmc1))); //m_References.Add(new ChemInfo.Reference("phosphoramidite", "Catalyst Solvent", enc8.GetString(Properties.Resources.achs_oprdfk4_175))); //m_References.Add(new ChemInfo.Reference("phosphoramidite", "Catalyst Solvent", enc8.GetString(Properties.Resources.BIB))); }
public ReactionEditor(ChemInfo.FunctionalGroupCollection fGroups) { InitializeComponent(); molecule = null; this.m_FunctionalGroups = fGroups; this.productComboBox.Items.AddRange(m_FunctionalGroups.FunctionalGroups); reactantAComboBox.Items.AddRange(ChemInfo.Reactants.ReactantList); reactantBComboBox.Items.AddRange(ChemInfo.Reactants.ReactantList); this.linkLabel1.Text = string.Empty; }
public DSSToxChemicals(string newChem) { string[] parts = newChem.Split('\t'); float id = 0; float.TryParse(parts[0], out id); ToxCast_chid = (int)id; DSSTox_Substance_Id = parts[1]; DSSTox_Structure_Id = parts[2]; DSSTox_QC_Level = parts[3]; Substance_Name = parts[4]; Substance_CASRN = parts[5]; Substance_Type = parts[6]; Substance_Note = parts[7]; if (parts.Length > 8) { Structure_SMILES = parts[8]; } if (parts.Length > 9) { Structure_InChI = parts[9]; } if (parts.Length > 10) { Structure_InChIKey = parts[10]; } if (parts.Length > 11) { Structure_Formula = parts[11]; } if (parts.Length > 12) { Structure_MolWt = parts[12]; } m_FunctionalGroups = new ChemInfo.FunctionalGroupCollection(); }
public DSSToxChemicals() { m_FunctionalGroups = new ChemInfo.FunctionalGroupCollection(); }
public FunctionalGroupViewer(ChemInfo.FunctionalGroupCollection groups) { InitializeComponent(); m_FunctGroups = groups; this.comboBox1.Items.AddRange(m_FunctGroups.FunctionalGroups); }