public FunctionalGroupOutput(ChemInfo.FunctionalGroup group)
{
Name = group.Name;
Smarts = group.Smart;
m_Reactions = new List <ReactionOutput>();
foreach (ChemInfo.NamedReaction reaction in group.NamedReactions)
{
m_Reactions.Add(new ReactionOutput(reaction));
}
}
private void productComboBox_SelectedIndexChanged(object sender, EventArgs e)
{
this.ReactionNameComboBox.Items.Clear();
m_FunctionalGroup = m_FunctionalGroups[productComboBox.SelectedItem.ToString()];
foreach (ChemInfo.NamedReaction r in m_FunctionalGroup.NamedReactions)
{
this.ReactionNameComboBox.Items.Add(r.Name);
}
reactantAComboBox.Text = string.Empty;
reactantBComboBox.Text = string.Empty;
pictureBox1.Image = m_FunctionalGroup.Image;
ReactionNameComboBox.SelectedIndex = 0;
}
void PopulateForm(ChemInfo.FunctionalGroup group)
{
if (group == null)
{
this.pictureBox1.Image = null;
this.textBox1.Text = string.Empty;
this.textBox2.Text = string.Empty;
this.moleculeViewer1 = null;
molecule = null;
return;
}
this.pictureBox1.Image = group.Image;
this.textBox1.Text = group.Name;
this.textBox2.Text = group.Smart;
if (!String.IsNullOrEmpty(group.Smart))
{
molecule = new ChemInfo.Molecule(group.Smart);
// molecule.FindRings();
//molecule.FindAllPaths();
this.moleculeViewer1.Molecule = molecule;
}
}
private void comboBox1_SelectedIndexChanged(object sender, EventArgs e)
{
this.tableLayoutPanel1.Controls.Clear();
ChemInfo.FunctionalGroup g = this.m_FunctGroups[this.comboBox1.SelectedItem.ToString()];
int i = 0;
foreach (ChemInfo.NamedReaction r in g.NamedReactions)
{
NamedReactionViewControl myControl = new NamedReactionViewControl();
myControl.ReactionName = r.Name;
this.tableLayoutPanel1.Controls.Add(myControl, 0 /* Column Index */, i++ /* Row index */);
List <string> temp = new List <string>();
if (!string.IsNullOrEmpty(r.ReactantA))
{
temp.Add(r.ReactantA);
}
if (!string.IsNullOrEmpty(r.ReactantB))
{
temp.Add(r.ReactantB);
}
if (!string.IsNullOrEmpty(r.ReactantC))
{
temp.Add(r.ReactantC);
}
string[] reactants = temp.ToArray <string>();;
if (reactants.Length == 2)
{
ChemInfo.FunctionalGroup react0 = this.m_FunctGroups[reactants[0]];
ChemInfo.FunctionalGroup react1 = this.m_FunctGroups[reactants[1]];
myControl.Reactant1 = react0.Image;
myControl.Reactant2 = react1.Image;
myControl.Reactant1Name = react0.Name;
myControl.Reactant2Name = react1.Name;
}
myControl.Product = g.Image;
myControl.FunctionalGroupName = g.Name;
myControl.Catalyst = r.Catalyst;
}
}
private void OpenFunctionGroupExcelResource()
{
// Reads functional Groups from Excel file.
//List<string> functionalGroupStrs = new List<string>();// SustainableChemistry.Properties.Resources.Full_Functional_Group_List;
string fileName = "..\\..\\Data\\Full Functional Group List 20180731.xlsx";
FunctionalGroups.Columns.Add("Name", typeof(System.String));
FunctionalGroups.Columns.Add("Smart", typeof(System.String));
FunctionalGroups.Columns.Add("Image", typeof(System.Drawing.Image));
using (DocumentFormat.OpenXml.Packaging.SpreadsheetDocument document = DocumentFormat.OpenXml.Packaging.SpreadsheetDocument.Open(fileName, false))
{
DocumentFormat.OpenXml.Packaging.WorkbookPart wbPart = document.WorkbookPart;
DocumentFormat.OpenXml.Spreadsheet.SheetData sheetData = GetWorkSheetFromSheet(wbPart, GetSheetFromName(wbPart, "Full Functional Group List")).Elements <DocumentFormat.OpenXml.Spreadsheet.SheetData>().First();
string text = string.Empty;
bool first = true;
foreach (DocumentFormat.OpenXml.Spreadsheet.Row r in sheetData.Elements <DocumentFormat.OpenXml.Spreadsheet.Row>())
{
if (!first)
{
foreach (DocumentFormat.OpenXml.Spreadsheet.Cell c in r.Elements <DocumentFormat.OpenXml.Spreadsheet.Cell>())
{
text = text + this.GetExcelCellValue(c, wbPart) + '\t';
}
System.Data.DataRow row = FunctionalGroups.NewRow();
ChemInfo.FunctionalGroup temp = fGroups.Add(text, row);
FunctionalGroups.Rows.Add(row);
//string filename = "..\\..\\Images\\" + temp.Name.ToLower() + ".jpg";
//if (System.IO.File.Exists(filename)) temp.Image = System.Drawing.Image.FromFile(filename);
}
text = string.Empty;
first = false;
}
//using (System.Data.SQLite.SQLiteConnection con = new System.Data.SQLite.SQLiteConnection(string.Format("Data Source=..\\..\\Data\\SustainableChemistry.sqlite;Version=3;;New=False;Compress=True;Max Pool Size=100;")))
//{
// con.Open();
// using (System.Data.SQLite.SQLiteTransaction transaction = con.BeginTransaction())
// {
// foreach (DataRow row in FunctionalGroups.Rows)
// {
// using (System.Data.SQLite.SQLiteCommand sqlitecommand = new System.Data.SQLite.SQLiteCommand("insert into table(fh,ch,mt,pn) values ('" + Convert.ToString(row[0]) + "','" + Convert.ToString(row[1]) + "','"
// + Convert.ToString(row[2]) + "','" + Convert.ToString(row[3]) + "')", con))
// {
// sqlitecommand.ExecuteNonQuery();
// }
// }
// transaction.Commit();
// //new General().WriteApplicationLog("Data successfully imported.");
// //return true;
// }
//}
sheetData = GetWorkSheetFromSheet(wbPart, GetSheetFromName(wbPart, "Reaction List")).Elements <DocumentFormat.OpenXml.Spreadsheet.SheetData>().First();
text = string.Empty;
first = true;
NamedReactions.Columns.Add("Name", typeof(System.String));
NamedReactions.Columns.Add("FunctionalGroup", typeof(System.String));
NamedReactions.Columns.Add("Image", typeof(System.Drawing.Image));
NamedReactions.Columns.Add("URL", typeof(System.String));
NamedReactions.Columns.Add("ReactantA", typeof(System.String));
NamedReactions.Columns.Add("ReactantB", typeof(System.String));
NamedReactions.Columns.Add("ReactantC", typeof(System.String));
NamedReactions.Columns.Add("Product", typeof(System.String));
NamedReactions.Columns.Add("Heat", typeof(System.String));
NamedReactions.Columns.Add("AcidBase", typeof(System.String));
NamedReactions.Columns.Add("Catalyst", typeof(System.String));
NamedReactions.Columns.Add("Solvent", typeof(System.String));
NamedReactions.Columns.Add("ByProducts", typeof(System.String));
foreach (DocumentFormat.OpenXml.Spreadsheet.Row r in sheetData.Elements <DocumentFormat.OpenXml.Spreadsheet.Row>())
{
if (!first)
{
foreach (DocumentFormat.OpenXml.Spreadsheet.Cell c in r.Elements <DocumentFormat.OpenXml.Spreadsheet.Cell>())
{
text = text + this.GetExcelCellValue(c, wbPart) + '\t';
}
System.Data.DataRow row = NamedReactions.NewRow();
fGroups.AddReaction(new ChemInfo.NamedReaction(text, row));
NamedReactions.Rows.Add(row);
}
text = string.Empty;
first = false;
}
document.Close();
}
//// This next line creates a list of strings that don't have images. Can be commented out!
//List<string> missingImages = new List<string>();
//// Creates the collection of functional groups.
//foreach (string line in functionalGroupStrs)
//{
// ChemInfo.FunctionalGroup temp = fGroups.Add(line);
// string filename = documentPath + "\\Images\\" + temp.Name.ToLower() + ".jpg";
// if (System.IO.File.Exists(filename)) temp.Image = System.Drawing.Image.FromFile(filename);
// //this line adds the missing image to the list of missing images. Can be commented out.
// else missingImages.Add(temp.Name);
//}
//// Writes the missing images to a file.
//// Write the string array to a new file named "WriteLines.txt".
//using (System.IO.StreamWriter outputFile = new System.IO.StreamWriter(documentPath + @"\MissingImages.txt"))
//{
// foreach (string line in missingImages)
// outputFile.WriteLine(line);
//}
//string[] imageFiles = System.IO.Directory.GetFiles(documentPath + "\\Images\\");
//string[] groupNames = fGroups.FunctionalGroups;
//List<string> extraImages = new List<string>();
//foreach (string name in imageFiles)
//{
// string temp = name.Replace(documentPath + "\\Images\\", string.Empty);
// temp = temp.Replace(".jpg", string.Empty);
// bool add = true;
// foreach (string gName in groupNames)
// {
// if (temp.ToUpper() == gName.ToUpper()) add = false;
// }
// if (add) extraImages.Add(temp);
//}
//// Write the string array to a new file named "WriteLines.txt".
//using (System.IO.StreamWriter outputFile = new System.IO.StreamWriter(documentPath + @"\ExtraImages.txt"))
//{
// foreach (string line in extraImages)
// outputFile.WriteLine(line);
//}
}
public Results(ChemInfo.FunctionalGroup functionalGroup, ChemInfo.References references)
{
groupOutput = new FunctionalGroupOutput(functionalGroup);
References = references.GetReferences(functionalGroup.Name);
}
