public static DataTable GetDuplicateRecords(string filename, string qrymolstring, out int totalrecs_out)
{
DataTable dtDupRecs = null;
int totalRecCnt = 0;
try
{
dtDupRecs = CreateTANDetailsTable();
dtDupRecs.Columns.Add("OrigRecIndex", typeof(Int32));
bool blIsChiral = false;
string InchiKey_Qry = "";
string InchiKey_Trgt = "";
MolHandler mHandler = new MolHandler(qrymolstring);
Molecule qryMol = mHandler.getMolecule();
StandardizeMolecule(qryMol, out blIsChiral);
InchiKey_Qry = qryMol.toFormat("inchi:key");
InchiKey_Qry = Validations.GetInchiKeyFromInchiString(InchiKey_Qry);
MolInputStream molInStream = new MolInputStream(new FileInputStream(filename));
MolImporter molImp = new MolImporter(molInStream);
Molecule objMol = new Molecule();
DataRow dtRow = null;
while (molImp.read(objMol))
{
objMol = StandardizeMolecule(objMol, out blIsChiral);
InchiKey_Trgt = objMol.toFormat("inchi:key");
InchiKey_Trgt = Validations.GetInchiKeyFromInchiString(InchiKey_Trgt);
if (InchiKey_Qry == InchiKey_Trgt)
{
dtRow = dtDupRecs.NewRow();
//Mol Structure
dtRow["Structure"] = objMol.toFormat("mol");
//Mol Weight
dtRow["MolWeight"] = objMol.getMass().ToString();
//Mol Formula
dtRow["MolFormula"] = objMol.getFormula();
//Page No
dtRow["PageNumber"] = objMol.getProperty("Page Number").Trim();
//Page Label
dtRow["PageLabel"] = objMol.getProperty("Page Label").Trim();
//Example Number
dtRow["ExampleNumber"] = objMol.getProperty("Example Number").Trim();
//IUPAC Name
dtRow["IupacName"] = objMol.getProperty("IUPAC Name").Trim();
//en name
dtRow["EnName"] = objMol.getProperty("en name").Trim();
//Is Chiral
if (objMol.isAbsStereo())
{
dtRow["IsChiral"] = "True";
}
else
{
dtRow["IsChiral"] = "False";
}
dtRow["OrigRecIndex"] = totalRecCnt;
dtDupRecs.Rows.Add(dtRow);
}
totalRecCnt++;
}
molImp.close();
molInStream.close();
totalrecs_out = totalRecCnt;
return(dtDupRecs);
}
catch (Exception ex)
{
ErrorHandling_NTS.WriteErrorLog(ex.ToString());
}
totalrecs_out = totalRecCnt;
return(dtDupRecs);
}
private void fromDatabaseToolStripMenuItem_Click(object sender, EventArgs e)
{
try
{
//DataTable dtTANs = PepsiLiteDataAccess.DataOperations.RetrieveTANIDS_All();
DataTable dtTANs = PepsiLiteDataAccess.DataOperations.GetCompletedTANs();
if (dtTANs != null)
{
if (dtTANs.Rows.Count > 0)
{
ArrayList lstTans = Validations.GetArrayListFromDataTable(dtTANs, 0);
if (lstTans != null)
{
if (lstTans.Count > 0)
{
Forms.frmSelectTAN_Xml objSelTan_Xml = new Forms.frmSelectTAN_Xml();
objSelTan_Xml.AvailTANs = lstTans;
if (objSelTan_Xml.ShowDialog() == DialogResult.OK)
{
Cursor = Cursors.WaitCursor;
DataTable dtTanDetails = null;
bool blWriteStatus = false;
string strXmlFilePath = "";
for (int i = 0; i < objSelTan_Xml.SelectedTANs.Count; i++)
{
if (objSelTan_Xml.SelectedTANs.Count == 1)
{
dtTanDetails = PepsiLiteDataAccess.DataOperations.RetrieveTANDetails(objSelTan_Xml.SelectedTANs[i].ToString());
if (dtTanDetails != null)
{
if (dtTanDetails.Rows.Count > 0)
{
strXmlFilePath = objSelTan_Xml.FolderName + "\\" + objSelTan_Xml.SelectedTANs[i].ToString() + ".xml";
WriteOutPutXMLFile.WriteXmlFileUsingDataTable(dtTanDetails, objSelTan_Xml.SelectedTANs[i].ToString(), strXmlFilePath);
frmXMLViewer xmlView = new frmXMLViewer();
xmlView.FileName = strXmlFilePath;
xmlView.MdiParent = this;
xmlView.Show();
}
else
{
MessageBox.Show("No data found", "No Data", MessageBoxButtons.OK, MessageBoxIcon.Information);
}
}
else
{
MessageBox.Show("No data found", "No Data", MessageBoxButtons.OK, MessageBoxIcon.Information);
}
}
else
{
dtTanDetails = PepsiLiteDataAccess.DataOperations.RetrieveTANDetails(objSelTan_Xml.SelectedTANs[i].ToString());
strXmlFilePath = objSelTan_Xml.FolderName + "\\" + objSelTan_Xml.SelectedTANs[i].ToString() + ".xml";
WriteOutPutXMLFile.WriteXmlFileUsingDataTable(dtTanDetails, objSelTan_Xml.SelectedTANs[i].ToString(), strXmlFilePath);
blWriteStatus = true;
}
}
if (blWriteStatus)
{
openFileDialog1.FileName = strXmlFilePath;
openFileDialog1.ShowDialog();
}
Cursor = Cursors.Default;
}
}
}
}
else
{
MessageBox.Show("No TANs are available");
}
}
else
{
MessageBox.Show("No TANs are available");
}
}
catch (Exception ex)
{
PepsiLiteErrorHandling.WriteErrorLog(ex.ToString());
}
}
private void openFileToolStripMenuItem_Click(object sender, EventArgs e)
{
try
{
openFileDialog1.Filter = "SDF|*.sdf|TXT|*.txt";
if (openFileDialog1.ShowDialog() == DialogResult.OK)
{
string strFileName = openFileDialog1.FileName;
if (strFileName.Trim() != "")
{
System.IO.FileInfo finfo = new System.IO.FileInfo(strFileName);
if (finfo.Length > 0)
{
string strFileName_TAN = System.IO.Path.GetFileNameWithoutExtension(strFileName);
if (Validations.IsValidTanNumber(strFileName_TAN.Trim()))
{
FormCollection frmColl = Application.OpenForms;
frmReviewer frmReview = null;
bool blFrmOpen = false;
foreach (Form frm in frmColl)
{
if (frm.Name.ToUpper() == "FRMREVIEWER")
{
frmReview = (frmReviewer)frm;
if (frmReview.FileName == strFileName)
{
blFrmOpen = true;
frmReview.Show();
frmReview.WindowState = FormWindowState.Maximized;
}
}
}
if (!blFrmOpen)
{
#region Code Commented
//DialogResult diares = MessageBox.Show("Do you want to check duplicate records?","Check duplicates",MessageBoxButtons.YesNo,MessageBoxIcon.Question);
//if (diares == DialogResult.Yes)
//{
// int intDupRCnt = 0;
// int intTotalRCnt = 0;
// intDupRCnt = ChemistryOperations.GetDuplicateRecordsCount(strFileName.Trim(), out intTotalRCnt);
// if (intDupRCnt > 0)
// {
// diares = MessageBox.Show(intDupRCnt + " duplicate records found out of " + intTotalRCnt + " record(s). \r\n Do you want to delete duplicates?", "Delete duplicates", MessageBoxButtons.YesNo, MessageBoxIcon.Question);
// if (diares == DialogResult.Yes)
// {
// if (ChemistryOperations.DeleteAllDuplicateStructures(strFileName.Trim(), out intTotalRCnt, out intDupRCnt))
// {
// MessageBox.Show(intDupRCnt + " duplicate records deleted out of " + intTotalRCnt + "record(s)");
// }
// }
// }
// else
// {
// MessageBox.Show("No duplicate records found out of " + intTotalRCnt + " record(s)");
// }
// frmReview = new frmReviewer();
// frmReview.FileName = strFileName.Trim();
// frmReview.TANNumber = strFileName_TAN.Trim();
// frmReview.MdiParent = this;
// frmReview.Show();
//}
#endregion
frmReview = new frmReviewer();
frmReview.FileName = strFileName.Trim();
frmReview.TANNumber = strFileName_TAN.Trim();
frmReview.MdiParent = this;
frmReview.Show();
}
}
else
{
MessageBox.Show("Not a valid file name with TAN Number", "In valid file", MessageBoxButtons.OK, MessageBoxIcon.Information);
}
}
else
{
MessageBox.Show("Can not read empty file", "Empty file", MessageBoxButtons.OK, MessageBoxIcon.Information);
}
}
}
}
catch (Exception ex)
{
PepsiLiteErrorHandling.WriteErrorLog(ex.ToString());
}
}
private void fromFileToolStripMenuItem_Click(object sender, EventArgs e)
{
try
{
openFileDialog1.Filter = "SDF|*.sdf|TXT|*.txt";
if (openFileDialog1.ShowDialog() == DialogResult.OK)
{
string strFilePath = openFileDialog1.FileName;
if (strFilePath.Trim() != "")
{
System.IO.FileInfo finfo = new System.IO.FileInfo(strFilePath);
if (finfo.Length > 0)
{
string strFileName_TAN = System.IO.Path.GetFileNameWithoutExtension(strFilePath);
string strDirPath = System.IO.Path.GetDirectoryName(strFilePath);
if (Validations.IsValidTanNumber(strFileName_TAN.Trim()))
{
string strXmlPath = strDirPath + "\\" + strFileName_TAN + ".xml";
FormCollection frmColl = Application.OpenForms;
frmXMLViewer xmlView = null;
bool blFrmOpen = false;
foreach (Form frm in frmColl)
{
if (frm.Name.ToUpper() == "FRMXMLVIEWER")
{
xmlView = (frmXMLViewer)frm;
if (xmlView.FileName == strXmlPath)
{
blFrmOpen = true;
xmlView.Show();
xmlView.WindowState = FormWindowState.Maximized;
}
}
}
if (!blFrmOpen)
{
//statStripLbl_User.Text = "Generating XML, please wait...";
toolSProgBar.Visible = true;
if (WriteOutPutXMLFile.WriteXmlFileUsingXSD(strFilePath, strFileName_TAN, strXmlPath))
{
//statStripLbl_User.Text = "Validating XML...";
string strXMLSchema = AppDomain.CurrentDomain.BaseDirectory + "PatentEnhancedPrioritySubstanceIndexing-2.3.xsd";// "PEPSILiteSchema.xsd";
string strErr_out = "";
if (Validations.ValidateXmlAgainstSchema(strXmlPath, strXMLSchema, out strErr_out))
{
toolSProgBar.Visible = false;
xmlView = new frmXMLViewer();
xmlView.FileName = strXmlPath;
xmlView.MdiParent = this;
xmlView.Show();
}
else
{
toolSProgBar.Visible = false;
MessageBox.Show(strErr_out, "Error", MessageBoxButtons.OK, MessageBoxIcon.Error);
}
}
else
{
//statStripLbl_User.Text = "";
toolSProgBar.Visible = false;
MessageBox.Show("Error in writing Xml file", "Error", MessageBoxButtons.OK, MessageBoxIcon.Error);
}
}
}
else
{
toolSProgBar.Visible = false;
MessageBox.Show("Not a valid file name with TAN Number");
}
}
else
{
MessageBox.Show("Can not read empty file", "Empty file", MessageBoxButtons.OK, MessageBoxIcon.Information);
}
}
}
}
catch (Exception ex)
{
PepsiLiteErrorHandling.WriteErrorLog(ex.ToString());
}
}
