private void btnBrowse_Click(object sender, EventArgs e)
{
try
{
if (folderBrowserDialog1.ShowDialog() == DialogResult.OK)
{
txtFolderPath.Text = folderBrowserDialog1.SelectedPath;
}
}
catch (Exception ex)
{
ErrorHandling_NTS.WriteErrorLog(ex.ToString());
}
}
public static bool DeleteRecordFromSDFile(string _infilename, int _recindex)
{
bool blStatus = false;
try
{
int intRecIndex = 0;
MolInputStream molInStream = new MolInputStream(new FileInputStream(_infilename));
MolImporter molImp = new MolImporter(molInStream);
string strInputFilePath = System.IO.Path.GetDirectoryName(_infilename);
string strExecPath = Application.StartupPath;
string strFileName = System.IO.Path.GetFileName(_infilename);
string strOutFile = strExecPath + "\\" + strFileName;
DataOutputStream dOutStream = new DataOutputStream(new FileOutputStream(strOutFile));
MolExporter mExpt = new MolExporter(dOutStream, "sdf");
Molecule objMol = new Molecule();
while (molImp.read(objMol))
{
intRecIndex++;
if (intRecIndex != _recindex)
{
mExpt.write(objMol);
}
}
molImp.close();
molInStream.close();
mExpt.close();
dOutStream.close();
System.IO.File.Copy(strOutFile, _infilename, true);
System.IO.File.Delete(strOutFile);
blStatus = true;
}
catch (Exception ex)
{
ErrorHandling_NTS.WriteErrorLog(ex.ToString());
}
return(blStatus);
}
private void btnPrev_Click(object sender, EventArgs e)
{
try
{
if (currRecIndex <= MaxRecCnt && currRecIndex > 1)
{
currRecIndex = (currRecIndex - 1);
}
numGoToRec.Value = currRecIndex;
}
catch (Exception ex)
{
ErrorHandling_NTS.WriteErrorLog(ex.ToString());
}
}
private bool ValidateUserInputs_TableLevel(out string _errmsg)
{
bool blStatus = false;
string strErrMsg = "";
try
{
if (chemRenditor.MolfileString != null)
{
//Validate R-Group Columns here
if (ValidateDrawnAndDefinedRGroups(out strErrMsg))
{
if (rtxtOCRData.Text.Trim() != "")
{
if (txtIdentifier.Text.Trim() != "")
{
if (txtRGroups.Text.Trim() != "")
{
blStatus = true;
}
else
{
strErrMsg = "Please specify R-Groups";
}
}
else
{
strErrMsg = "Please specify Identifier";
}
}
else
{
strErrMsg = "No data is available to convert into a table";
}
}
}
else
{
strErrMsg = "Please draw R-Core";
}
}
catch (Exception ex)
{
ErrorHandling_NTS.WriteErrorLog(ex.ToString());
}
_errmsg = strErrMsg;
return(blStatus);
}
public static DataTable ConvertChemicalNameToSMILES_JChem(DataTable _chemnamestbl)
{
DataTable dtSmiles = null;
try
{
if (_chemnamestbl != null)
{
if (_chemnamestbl.Rows.Count > 0)
{
dtSmiles = _chemnamestbl.Copy();
MolHandler molHandler = null;
Molecule molObj = null;
string strSMILES = "";
for (int rowindex = 0; rowindex < dtSmiles.Rows.Count; rowindex++)
{
for (int colindex = 1; colindex < dtSmiles.Columns.Count; colindex++)
{
try
{
molHandler = new MolHandler(dtSmiles.Rows[rowindex][colindex].ToString());
molObj = molHandler.getMolecule();
strSMILES = molObj.toFormat("smiles:u");
}
catch
{
strSMILES = "";
}
if (strSMILES == "")
{
strSMILES = "";
}
dtSmiles.Rows[rowindex][colindex] = strSMILES;
}
}
dtSmiles.AcceptChanges();
}
}
}
catch (Exception ex)
{
ErrorHandling_NTS.WriteErrorLog(ex.ToString());
}
return(dtSmiles);
}
private void copyToolStripMenuItem_Click(object sender, EventArgs e)
{
try
{
if (dtGridSmiles.SelectedCells.Count > 0)
{
if (dtGridSmiles.SelectedCells[0].Value != null)
{
Clipboard.SetText(dtGridSmiles.SelectedCells[0].Value.ToString(), TextDataFormat.Text);
}
}
}
catch (Exception ex)
{
ErrorHandling_NTS.WriteErrorLog(ex.ToString());
}
}
private void chemRenditor_DoubleClick(object sender, EventArgs e)
{
try
{
if (chemRenditor.MolfileString != null)
{
chemaxon.util.MolHandler molHandler = new MolHandler(chemRenditor.MolfileString);
Molecule molObj = molHandler.getMolecule();
strInchi_Before = molObj.toFormat("inchi:key");
strInchi_Before = Validations.GetInchiKeyFromInchiString(strInchi_Before);
}
}
catch (Exception ex)
{
ErrorHandling_NTS.WriteErrorLog(ex.ToString());
}
}
public static RgMolecule ReturnRGroupMolecule(string _rgrpSmiles, int _rgrpNum)
{
try
{
MolHandler mHandler = new MolHandler(_rgrpSmiles);
Molecule objMol = mHandler.getMolecule();
RgMolecule rgMol = new RgMolecule();
MolAtom mAtom = new MolAtom(MolAtom.RGROUP, 1, 0, 0);
mAtom.setRgroup(_rgrpNum);
rgMol.add(mAtom);
int radNum = 0;
for (int i = 0; i < objMol.getAtomCount(); i++)
{
if (objMol.getRadical(i) > 0)
{
radNum = i;
}
}
for (int i = 0; i < objMol.getAtomCount(); i++)
{
if (i == 0)
{
objMol.getAtom(radNum).setRadical(MolAtom.RAD_OFF);
}
rgMol.add(objMol.getAtom(i));
}
for (int j = 0; j < objMol.getBondCount(); j++)
{
rgMol.add(objMol.getBond(j));
}
rgMol.add(new MolBond(objMol.getAtom(radNum), mAtom));
rgMol.clean(2, null, null);
return(rgMol);
}
catch (Exception ex)
{
ErrorHandling_NTS.WriteErrorLog(ex.ToString());
}
return(null);
}
private void btnADD_Click(object sender, EventArgs e)
{
try
{
if (txtTANNo.Text.Trim() != "")
{
if (txtPageNo.Text.Trim() != "")
{
if (Validations.IsValidTanNumber(txtTANNo.Text.Trim()))
{
Cursor = Cursors.WaitCursor;
string strErrMsg_out = "";
if (InsertStructureDetailsInDB(out strErrMsg_out))
{
Cursor = Cursors.Default;
MessageBox.Show("Records inserted to database successfully");
}
else
{
Cursor = Cursors.Default;
MessageBox.Show(strErrMsg_out);
}
}
else
{
MessageBox.Show("Not a Valid TAN number\r\nTAN format is 12345678A");
}
}
else
{
MessageBox.Show("Please enter page number");
}
}
else
{
MessageBox.Show("Please enter TAN number");
}
}
catch (Exception ex)
{
ErrorHandling_NTS.WriteErrorLog(ex.ToString());
}
}
private void btnRemOne_Click(object sender, EventArgs e)
{
try
{
if (lstSelTANs.SelectedItem != null)
{
DeleteItem(lstSelTANs.SelectedItem.ToString());
lstAvailTANs.DataSource = null;
lstAvailTANs.DataSource = availList;
lstSelTANs.DataSource = null;
lstSelTANs.DataSource = selList;
}
}
catch (Exception ex)
{
ErrorHandling_NTS.WriteErrorLog(ex.ToString());
}
}
public string GetOCRDataFromBMP(Bitmap _bmp)
{
string strOutput = "";
try
{
//string strFilePath = @"C:\Sample.bmp";
//Bitmap bmp = new Bitmap(_bmp); //new Bitmap(strFilePath,true);
//bmp.Save(@"C:\Sample.bmp");
//Bitmap bmp = new Bitmap(strFilePath);
string output = GetOCRfromBMP(_bmp);
return(output);
}
catch (Exception ex)
{
ErrorHandling_NTS.WriteErrorLog(ex.ToString());
}
return(strOutput);
}
private void btnNext_Click(object sender, EventArgs e)
{
try
{
if (currRecIndex < MaxRecCnt)
{
currRecIndex = currRecIndex + 1;
}
else if (currRecIndex == MaxRecCnt)
{
currRecIndex = MaxRecCnt;
}
numGoToRec.Value = currRecIndex;
}
catch (Exception ex)
{
ErrorHandling_NTS.WriteErrorLog(ex.ToString());
}
}
private void btnCreate_Click(object sender, EventArgs e)
{
try
{
if (txtUserName.Text.Trim() != "")
{
if (txtPassword.Text.Trim() != "")
{
//Check for dupliate user here
if (!PepsiLiteDataAccess.DataOperations.CheckForDuplicateUser(txtUserName.Text.Trim(), cmbUserRoles.SelectedItem.ToString()))
{
//if not duplicate then insert into database
if (PepsiLiteDataAccess.DataOperations.InsertNewUserDetails(txtUserName.Text.Trim(), txtPassword.Text.Trim(), cmbUserRoles.SelectedItem.ToString(), DateTime.Now))
{
//refresh usertable in the grid
DataTable dtUserDetails = PepsiLiteDataAccess.DataOperations.RetrieveUserDetails();
if (dtUserDetails != null)
{
if (dtUserDetails.Rows.Count > 0)
{
dtGrid_Users.DataSource = dtUserDetails;
}
}
}
}
}
else
{
MessageBox.Show("Please enter password");
}
}
else
{
MessageBox.Show("Please enter user name");
}
}
catch (Exception ex)
{
ErrorHandling_NTS.WriteErrorLog(ex.ToString());
}
}
private bool ReadMoleculeFromTable(int recindex)
{
bool blStatus = false;
try
{
if (MolDataTbl != null)
{
if (MolDataTbl.Rows.Count > 0 && (recindex < MolDataTbl.Rows.Count))
{
chemRenditor.MolfileString = MolDataTbl.Rows[recindex]["Structure"].ToString();
if (MolDataTbl.Rows[recindex]["IsChiral"].ToString() == "True")
{
lblChiral.Visible = true;
}
else
{
lblChiral.Visible = false;
}
txtMolFormula.Text = MolDataTbl.Rows[recindex]["MolFormula"].ToString();
txtMolWeight.Text = MolDataTbl.Rows[recindex]["MolWeight"].ToString();
txtIUPACName.Text = MolDataTbl.Rows[recindex]["IupacName"].ToString();
txtPageNo.Text = MolDataTbl.Rows[recindex]["PageNumber"].ToString();
txtPageLabel.Text = MolDataTbl.Rows[recindex]["PageLabel"].ToString();
txtExampleNo.Text = MolDataTbl.Rows[recindex]["ExampleNumber"].ToString();
txten_Name.Text = MolDataTbl.Rows[recindex]["EnName"].ToString();
txtMolFileNo.Text = (recindex + 1).ToString();
blStatus = true;
return(blStatus);
}
}
}
catch (Exception ex)
{
ErrorHandling_NTS.WriteErrorLog(ex.ToString());
}
return(blStatus);
}
private bool ReadMoleculeFromTable(int recindex)
{
bool blStatus = false;
try
{
if (SearchResults != null)
{
if (SearchResults.Rows.Count > 0 && (recindex < SearchResults.Rows.Count))
{
chemRenditor_Trgt.MolfileString = SearchResults.Rows[recindex]["Structure"].ToString();
//if (SearchResults.Rows[recindex]["IsChiral"].ToString() == "True")
//{
// lblChiral.Visible = true;
//}
//else
//{
// lblChiral.Visible = false;
//}
// txtMolFormula.Text = SearchResults.Rows[recindex]["MolFormula"].ToString();
// txtMolWeight.Text = SearchResults.Rows[recindex]["MolWeight"].ToString();
txtIUPACName.Text = SearchResults.Rows[recindex]["iupac_name"].ToString();
txtPageNo.Text = SearchResults.Rows[recindex]["page_number"].ToString();
txtPageLabel.Text = SearchResults.Rows[recindex]["page_label"].ToString();
txtExampleNo.Text = SearchResults.Rows[recindex]["example_number"].ToString();
txten_Name.Text = SearchResults.Rows[recindex]["en_name"].ToString();
txtTableNo.Text = (recindex + 1).ToString();
blStatus = true;
return(blStatus);
}
}
}
catch (Exception ex)
{
ErrorHandling_NTS.WriteErrorLog(ex.ToString());
}
return(blStatus);
}
private static int GetRadicalPosition(RgMolecule _rgMol)
{
int radPos = 0;
try
{
for (int k = 0; k < _rgMol.getAtomCount(); k++)
{
if (_rgMol.getAtom(k).getRadical() > 0)
{
radPos = k;
}
}
}
catch (Exception ex)
{
ErrorHandling_NTS.WriteErrorLog(ex.ToString());
}
return(radPos);
}
private void frmCreateUser_Load(object sender, EventArgs e)
{
try
{
cmbUserRoles.SelectedIndex = 0;
DataTable dtUserDetails = PepsiLiteDataAccess.DataOperations.RetrieveUserDetails();
if (dtUserDetails != null)
{
if (dtUserDetails.Rows.Count > 0)
{
dtGrid_Users.DataSource = dtUserDetails;
}
}
}
catch (Exception ex)
{
ErrorHandling_NTS.WriteErrorLog(ex.ToString());
}
}
private static int GetRGroupPosition(Molecule _coreMol, int _rgrpNum)
{
int rgroupPos = 0;
try
{
for (int j = 0; j < _coreMol.getAtomCount(); j++)
{
if (_coreMol.getAtom(j).getRgroup() == _rgrpNum)
{
rgroupPos = j;
}
}
}
catch (Exception ex)
{
ErrorHandling_NTS.WriteErrorLog(ex.ToString());
}
return(rgroupPos);
}
private void ucCheckDuplicates_Load(object sender, EventArgs e)
{
try
{
GetTANIds_AssignToTANTxtBox_AutoComplete();
cmbMolFormula.SelectedIndex = 0;
cmbMolWeight.SelectedIndex = 0;
cmbPageNum.SelectedIndex = 0;
cmbPageLabel.SelectedIndex = 0;
cmbExampleNo.SelectedIndex = 0;
cmbTableNo.SelectedIndex = 0;
cmbIUPACName.SelectedIndex = 0;
cmbEnName.SelectedIndex = 0;
}
catch (Exception ex)
{
ErrorHandling_NTS.WriteErrorLog(ex.ToString());
}
}
private void pasteToolStripMenuItem_Click(object sender, EventArgs e)
{
try
{
object objClipData = Clipboard.GetData(DataFormats.Text);
if (objClipData != null)
{
if (dtGridSmiles.SelectedCells.Count > 0)
{
for (int i = 0; i < dtGridSmiles.SelectedCells.Count; i++)
{
dtGridSmiles.SelectedCells[i].Value = objClipData;
}
}
}
}
catch (Exception ex)
{
ErrorHandling_NTS.WriteErrorLog(ex.ToString());
}
}
private int GetMainRecordIndex(int displayindex)
{
int mainIndex = 0;
try
{
if (SearchResults != null)
{
if (SearchResults.Rows.Count > 0)
{
mainIndex = Convert.ToInt16(SearchResults.Rows[displayindex]["tan_dtl_id"]);
return(mainIndex);
}
}
}
catch (Exception ex)
{
ErrorHandling_NTS.WriteErrorLog(ex.ToString());
}
return(mainIndex);
}
private void btnRemAll_Click(object sender, EventArgs e)
{
try
{
if (lstSelTANs.Items.Count > 0)
{
for (int i = 0; i < lstSelTANs.Items.Count; i++)
{
DeleteItem(lstSelTANs.Items[i].ToString());
}
lstAvailTANs.DataSource = null;
lstAvailTANs.DataSource = availList;
lstSelTANs.DataSource = null;
lstSelTANs.DataSource = selList;
}
}
catch (Exception ex)
{
ErrorHandling_NTS.WriteErrorLog(ex.ToString());
}
}
private void btnExport_Click(object sender, EventArgs e)
{
try
{
if (txtFolderPath.Text != "")
{
FolderPath = txtFolderPath.Text;
SelectedProps = selList;
this.Close();
}
else
{
MessageBox.Show("Please specify the path");
}
}
catch (Exception ex)
{
ErrorHandling_NTS.WriteErrorLog(ex.ToString());
}
}
private void ClearUserInputs()
{
try
{
chemRenditor.MolfileString = "";
txtIUPACName.Text = "";
txtPageNo.Text = "";
txtPageLabel.Text = "00";
txtExampleNo.Text = "00";
txtMolFormula.Text = "";
txtMolWeight.Text = "";
txtMolFileNo.Text = "";
txten_Name.Text = "";
}
catch (Exception ex)
{
ErrorHandling_NTS.WriteErrorLog(ex.ToString());
}
}
private void chemRenditor_Results_StructureChanged(object sender, EventArgs e)
{
try
{
if (chemRenditor_Results.MolfileString != null)
{
chemaxon.util.MolHandler molHandler = new MolHandler(chemRenditor_Results.MolfileString);
Molecule molObj = molHandler.getMolecule();
txtMolWeight.Text = molObj.getMass().ToString();
txtMolFormula.Text = molObj.getFormula();
string strMolfile = molObj.toFormat("mol");
string strIUPACName = "";
string strErrMsg = "";
if (ChemistryOperations.GetIUPACNameFromStructure(strMolfile, out strIUPACName, out strErrMsg))
{
strIUPACName = Validations.GetConvertedIUPACName(strIUPACName);
}
else
{
strIUPACName = "IUPAC name not provided";
}
txtIUPACName.Text = strIUPACName;
if (molObj.isAbsStereo())
{
lblChiral.Visible = true;
}
else
{
lblChiral.Visible = false;
}
}
}
catch (Exception ex)
{
ErrorHandling_NTS.WriteErrorLog(ex.ToString());
}
}
private void btnLogin_Click(object sender, EventArgs e)
{
try
{
if (txtUserName.Text.Trim() != "")
{
if (txtPassword.Text.Trim() != "")
{
int userID = 0;
if (PepsiLiteDataAccess.DataOperations.CheckForValidUser(txtUserName.Text.Trim(), txtPassword.Text.Trim(), cmbUserRoles.SelectedItem.ToString(), out userID))
{
Classes.Generic_PepsiLite.UserID = userID;
Classes.Generic_PepsiLite.UserName = txtUserName.Text.Trim();
Classes.Generic_PepsiLite.UserRole = cmbUserRoles.SelectedItem.ToString();
UserRole = cmbUserRoles.SelectedItem.ToString();
SubmitClick = true;
this.Close();
}
else
{
MessageBox.Show("Login Failed", "Login", MessageBoxButtons.OK, MessageBoxIcon.Information);
}
}
else
{
MessageBox.Show("Please enter password", "", MessageBoxButtons.OK, MessageBoxIcon.Information);
}
}
else
{
MessageBox.Show("Please enter user name", "", MessageBoxButtons.OK, MessageBoxIcon.Information);
}
}
catch (Exception ex)
{
ErrorHandling_NTS.WriteErrorLog(ex.ToString());
}
}
private void btnAdd_Click(object sender, EventArgs e)
{
try
{
string strErrmsg = "";
if (ValidateUserInputs(out strErrmsg))
{
string strCompname = txtCompName.Text.Trim();
string strSmiles = txtSmiles.Text.Trim();
int userID = Classes.Generic_PepsiLite.UserID;
//Check for duplicate before inserting in database
if (!PepsiLiteDataAccess.DataOperations.CheckForDuplicateCompName(strCompname))
{
if (PepsiLiteDataAccess.DataOperations.InsertDictionaryDetails(strCompname, strSmiles, DateTime.Now, userID))
{
MessageBox.Show("Added to dictionary successfully", "Add to Dictionary", MessageBoxButtons.OK, MessageBoxIcon.Information);
}
else
{
MessageBox.Show("Error in adding", "Add to Dictionary", MessageBoxButtons.OK, MessageBoxIcon.Information);
}
}
else
{
MessageBox.Show("Record already exist", "Add to Dictionary", MessageBoxButtons.OK, MessageBoxIcon.Information);
}
}
else
{
MessageBox.Show(strErrmsg, "Invalid user inputs", MessageBoxButtons.OK, MessageBoxIcon.Information);
}
}
catch (Exception ex)
{
ErrorHandling_NTS.WriteErrorLog(ex.ToString());
}
}
private void frmSelectTAN_Xml_Load(object sender, EventArgs e)
{
try
{
if (AvailTANs != null)
{
if (AvailTANs.Count > 0)
{
for (int i = 0; i < AvailTANs.Count; i++)
{
lstAvailTANs.Items.Add(AvailTANs[i].ToString());
}
availList = AvailTANs;
}
}
}
catch (Exception ex)
{
ErrorHandling_NTS.WriteErrorLog(ex.ToString());
}
}
public bool ReadMoleculeFromTable(int recindex)
{
bool blStatus = false;
try
{
if (EnumResultsTbl != null && recindex >= 0)
{
if (EnumResultsTbl.Rows.Count > 0 && (recindex < EnumResultsTbl.Rows.Count))
{
if (EnumResultsTbl.Rows[recindex]["structure"].ToString() != "")
{
chemRenditor_Results.MolfileString = EnumResultsTbl.Rows[recindex]["structure"].ToString();
txtMolFileNo.Text = (recindex + 1).ToString();
txtID.Text = EnumResultsTbl.Rows[recindex][0].ToString();
blStatus = true;
return(blStatus);
}
else
{
chemRenditor_Results.MolfileString = "";
txtIUPACName.Text = "";
txtMolFormula.Text = "";
txtMolWeight.Text = "";
txtID.Text = EnumResultsTbl.Rows[recindex][0].ToString();
}
}
}
}
catch (Exception ex)
{
ErrorHandling_NTS.WriteErrorLog(ex.ToString());
}
return(blStatus);
}
private void getSmilesToolStripMenuItem_Click(object sender, EventArgs e)
{
try
{
if (dtGridSmiles.SelectedCells.Count == 1)
{
string strCompName = dtGridSmiles.SelectedCells[0].Value.ToString();
string strSmiles = PepsiLiteDataAccess.DataOperations.RetrieveDictSmilesOnCompName(strCompName);
if (strSmiles != "")
{
dtGridSmiles.SelectedCells[0].Value = strSmiles;
}
else
{
MessageBox.Show("No record found", "", MessageBoxButtons.OK, MessageBoxIcon.Information);
}
}
}
catch (Exception ex)
{
ErrorHandling_NTS.WriteErrorLog(ex.ToString());
}
}
