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);
}
