private void btnSave_Click(object sender, EventArgs e)
{
try
{
string strErrMsg = "";
if (ValidatePaticipantControls(ref strErrMsg))
{
if (PaticipantData == null)
{
PaticipantData = new ParticipantInfo();
}
PaticipantData.ParticipantName = txtName.Text;
PaticipantData.StructureNo = txtStructNo.Text;
PaticipantData.Grade = txtGrade.Text;
PaticipantData.ParticipantType = (string)cmbType.SelectedItem;
PaticipantData.Structure = ChemRenditor.MolfileString;
PaticipantData.StructureImage = (object)ChemRenditor.Image;
PaticipantData.InchiKey = Convert.ToString(ChemistryOperations.GetStructureInchiKey(ChemRenditor.MolfileString));
DialogResult = System.Windows.Forms.DialogResult.OK;
}
else
{
MessageBox.Show(strErrMsg.Trim(), GlobalVariables.MessageCaption, MessageBoxButtons.OK, MessageBoxIcon.Error);
}
}
catch (Exception ex)
{
ErrorHandling.WriteErrorLog(ex.ToString());
}
}
private void chemRenditor_Results_StructureChanged(object sender, EventArgs e)
{
try
{
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;
}
catch (Exception ex)
{
throw ex;
}
}
private void ChemRenditor_ComStructureChanged()
{
try
{
if (!string.IsNullOrEmpty(ChemRenditor.MolfileString))
{
lblStructureInchi.Text = ChemistryOperations.GetStructureInchiKey(ChemRenditor.MolfileString);
}
else
{
lblStructureInchi.Text = "";
}
}
catch (Exception ex)
{
ErrorHandling.WriteErrorLog(ex.Message);
}
}
private void chemRenditor_Trgt_StructureChanged(object sender, EventArgs e)
{
try
{
if (chemRenditor_Trgt.MolfileString != null)
{
MolHandler molHandler1 = new MolHandler(chemRenditor_Trgt.MolfileString);
Molecule molObj1 = molHandler1.getMolecule();
txtMolWeight.Text = "";
txtMolFormula.Text = "";
txtMolWeight.Text = molObj1.getMass().ToString();
txtMolFormula.Text = molObj1.getFormula();
if (molObj1.isAbsStereo())
{
lblChiral.Visible = true;
}
else
{
lblChiral.Visible = false;
}
string strMolfile = molObj1.toFormat("mol");
string strIUPACName = "";
string strErrMsg = "";
if (ChemistryOperations.GetIUPACNameFromStructure(strMolfile, out strIUPACName, out strErrMsg))
{
//strIUPACName = Validations.RemoveSMILESFromIUPACName(strIUPACName);
strIUPACName = Validations.GetConvertedIUPACName(strIUPACName);
}
else
{
strIUPACName = "IUPAC name not provided";
}
txtIUPACName.Text = strIUPACName;
}
}
catch (Exception ex)
{
throw ex;
}
}
private void btnSave_Click(object sender, EventArgs e)
{
try
{
string strErrMsg = "";
if (ValidateProductControls(ref strErrMsg))
{
ProductData = new ProductInfo();
ProductData.ProductName = txtProductName.Text.Trim();
ProductData.StructureNo = txtStructNo.Text.Trim();
if (!string.IsNullOrEmpty(txtYieldFrom.Text.Trim()) && !string.IsNullOrEmpty(txtYieldTo.Text.Trim()))
{
ProductData.Yield = txtYieldFrom.Text.Trim() + " to " + txtYieldTo.Text.Trim();
}
else
{
ProductData.Yield = txtYieldFrom.Text.Trim();
}
if (!string.IsNullOrEmpty(ChemRenditor.MolfileString))
{
ProductData.Structure = ChemRenditor.MolfileString;
ProductData.StructureImage = (object)ChemRenditor.Image;
}
ProductData.CS = txtCS.Text.Trim();
ProductData.DS = txtDS.Text.Trim();
ProductData.DE = txtDe.Text.Trim();
ProductData.EE = txtEE.Text.Trim();
ProductData.ProductGrade = txtGrade.Text.Trim();
ProductData.InchiKey = ChemistryOperations.GetStructureInchiKey(ChemRenditor.MolfileString);
DialogResult = System.Windows.Forms.DialogResult.OK;
}
else
{
MessageBox.Show(strErrMsg.Trim(), GlobalVariables.MessageCaption, MessageBoxButtons.OK, MessageBoxIcon.Error);
}
}
catch (Exception ex)
{
ErrorHandling.WriteErrorLog(ex.ToString());
}
}
private void renderer1_StructureChanged(object sender, EventArgs e)
{
try
{
if (chkSrchByStruct.Checked)
{
string inchi = ChemistryOperations.GetStructureInchiKey(renderer1.MolfileString);
DataTable dtFiltered = GetFilteredData(inchi, "INCHI");
BindReferenceToGrid(dtFiltered);
}
//else
//{
// BindReferenceToGrid(GlobalVariables.SolAgentMaster);
//}
}
catch (Exception ex)
{
ErrorHandling.WriteErrorLog(ex.Message);
}
}
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 GetDuplicateStructures(string filename, string molfile)
{
try
{
// txtTANNo.Text = strTANNumber;
int totalRecCnt = 0;
DataTable dtDupRecs = ChemistryOperations.GetDuplicateRecords(filename, molfile, out totalRecCnt);
if (dtDupRecs != null)
{
if (dtDupRecs.Rows.Count > 1)
{
pnlDups.Enabled = true;
SearchResults = dtDupRecs;
lblRecCnt.Text = dtDupRecs.Rows.Count.ToString() + " duplicates out of " + totalRecCnt + " records";
ToTalRecCnt = totalRecCnt;
MaxRecCnt = dtDupRecs.Rows.Count;
currRecIndex = 1;
numGoToRec.Value = 1;
numGoToRec.Minimum = 1;
numGoToRec.Maximum = MaxRecCnt;
numGoToRec.Value = currRecIndex;
}
else
{
MessageBox.Show("No duplicate records found", "No Duplicates", MessageBoxButtons.OK, MessageBoxIcon.Information);
}
}
}
catch (Exception ex)
{
throw ex;
}
}
private void ChemRenditor_ComStructureChanged()
{
try
{
if (!string.IsNullOrEmpty(ChemRenditor.MolfileString))
{
string strMolFormula = "";
txtMolWeight.Text = ChemistryOperations.GetMoleculeWeightAndMolFormula(ChemRenditor.MolfileString, out strMolFormula);
txtMolFormula.Text = strMolFormula;
//string strIUPACName = "";
//string strErrMsg = "";
//if (ChemistryOperations.GetIUPACNameFromStructure(ChemRenditor.MolfileString, out strIUPACName, out strErrMsg))
//{
// txtIUPAC.Text = strIUPACName;
//}
}
}
catch (Exception ex)
{
ErrorHandling.WriteErrorLog(ex.ToString());
}
}
public CompoundInfo GetCompoundInformation()
{
CompoundInfo objCompInfo = null;
try
{
objCompInfo = new CompoundInfo();
objCompInfo.Compound = ChemRenditor.MolfileString;
objCompInfo.CompoundNo = txtCompNo.Text.Trim();
objCompInfo.CompoundLabel = txtCompLabel.Text.Trim();
objCompInfo.MolFormula = txtMolFormula.Text.Trim();
objCompInfo.MolWeight = txtMolWeight.Text.Trim();
objCompInfo.IUPACName = txtIUPAC.Text.Trim();
objCompInfo.PageNo = txtPageLabel.Text.Trim();
objCompInfo.Synonyms = txtSynonyms.Text.Trim();
objCompInfo.InchiKey = ChemistryOperations.GetStructureInchiKey(ChemRenditor.MolfileString);
objCompInfo.Comments = txtComments.Text.Trim();
}
catch (Exception ex)
{
ErrorHandling.WriteErrorLog(ex.ToString());
}
return(objCompInfo);
}
private void GetStructureFromImage()
{
try
{
IDataObject clipData = Clipboard.GetDataObject();
if (clipData.GetDataPresent(DataFormats.Bitmap))
{
Cursor = Cursors.WaitCursor;
Image imgChemistry = Clipboard.GetImage();
string strMol_out = "";
bool blIsChiral_out = false;
string strErrMsg_out = "";
if (ImageToStructure.GetStructureFromImage(imgChemistry, out strMol_out, out blIsChiral_out, out strErrMsg_out))
{
ChemRenditor.MolfileString = strMol_out;
try
{
chemaxon.util.MolHandler molHandler_Trgt = new MolHandler(ChemRenditor.MolfileString);
Molecule molObj = molHandler_Trgt.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 = ChemistryOperations.RemoveSMILESFromIUPACName(strIUPACName);
strIUPACName = ChemistryOperations.GetConvertedIUPACName(strIUPACName);
}
else
{
strIUPACName = "IUPAC name not provided";
}
}
catch
{
}
//if (molObj.isAbsStereo())
//{
// lblChiral.Visible = true;
//}
//else
//{
// lblChiral.Visible = false;
//}
//txtIUPACName.Text = strIUPACName;
Cursor = Cursors.Default;
}
else
{
Cursor = Cursors.Default;
MessageBox.Show(strErrMsg_out);
}
Clipboard.Clear();
}
}
catch (Exception ex)
{
ErrorHandling.WriteErrorLog(ex.ToString());
}
Cursor = Cursors.Default;
}
private bool InsertStructureDetailsInDB(out string _errMsg)
{
string strErrMsg = "";
try
{
if (EnumResultsTbl != null)
{
if (EnumResultsTbl.Rows.Count > 0)
{
int intPageNo = Convert.ToInt32(txtPageNo.Text.Trim());
string strTanNumber = txtTANNo.Text.Trim();
string strMolString = "";
string strMolFormula = "";
double dblMolWeight = 0.0;
string strIUPACName = "";
string strInchiKey = "";
string strEnName = "";
string strIdentifier = "";
string strPageLabel = txtPageLabel.Text.Trim();
string strExampleNo = txtExampleNo.Text.Trim();
string strTableNo = txtTableNo.Text.Trim();
int userID = Classes.Generic_PepsiLite.UserID;
bool blVerified = false;
int tanDtl_Id_out = 0;
int intCntr = 0;
for (int i = 0; i < EnumResultsTbl.Rows.Count; i++)
{
strMolString = EnumResultsTbl.Rows[i]["structure"].ToString();
strMolFormula = EnumResultsTbl.Rows[i]["mol_formula"].ToString();
Double.TryParse(EnumResultsTbl.Rows[i]["mol_weight"].ToString(), out dblMolWeight);
strIUPACName = EnumResultsTbl.Rows[i]["iupac_name"].ToString();
strInchiKey = EnumResultsTbl.Rows[i]["inchi_key"].ToString();
strIdentifier = EnumResultsTbl.Rows[i]["id"].ToString();
blVerified = false;
if (chkVerifyV2000.Checked)
{
if (!ChemistryOperations.CheckForV3000Format(strMolString))
{
blVerified = true;
}
else
{
strErrMsg = "Molecule is in V3000 format";
break;
}
}
else
{
blVerified = true;
}
if (blVerified)
{
Cursor = Cursors.WaitCursor;
if (strEnName == "")
{
strEnName = "no name";
}
if (strIUPACName == "")
{
strIUPACName = "IUPAC name not provided";
}
tanDtl_Id_out = 0;
if (strInchiKey != "")//Inchi will be null if result is from Enumeration
{
if (!PepsiLiteDataAccess.DataOperations.CheckForDuplicateStructure(strInchiKey, strTanNumber, tanDtl_Id_out))
{
if (PepsiLiteDataAccess.DataOperations.InsertTanDetails(strTanNumber, strMolString, strMolFormula, dblMolWeight, strIUPACName, intPageNo,
strPageLabel, strExampleNo, strTableNo, strEnName, strInchiKey, DateTime.Now, userID, strIdentifier, out tanDtl_Id_out))
{
intCntr++;
}
else
{
strErrMsg = "Error in adding record to TAN";
break;
}
}
else
{
strErrMsg = "Duplicate structure";
break;
}
}
else
{
if (PepsiLiteDataAccess.DataOperations.InsertTanDetails(strTanNumber, strMolString, strMolFormula, dblMolWeight, strIUPACName, intPageNo,
strPageLabel, strExampleNo, strTableNo, strEnName, strInchiKey, DateTime.Now, userID, strIdentifier, out tanDtl_Id_out))
{
intCntr++;
}
else
{
strErrMsg = "Error in adding record to TAN";
break;
}
}
}
}
if (intCntr == EnumResultsTbl.Rows.Count)
{
_errMsg = strErrMsg;
return(true);
}
else
{
_errMsg = strErrMsg;
return(false);
}
}
}
}
catch (Exception ex)
{
ErrorHandling_NTS.WriteErrorLog(ex.ToString());
}
_errMsg = strErrMsg;
return(false);
}
private void chemRenditor_StructureChanged(object sender, EventArgs e)
{
try
{
if (chemRenditor.MolfileString != null)
{
if (chemRenditor.MolfileString.Trim() != "" && strInchi_Before != "")
{
chemaxon.util.MolHandler molHandler = new MolHandler(chemRenditor.MolfileString);
Molecule objMol = molHandler.getMolecule();
string strInchi_After = objMol.toFormat("inchi:key");
strInchi_After = Validations.GetInchiKeyFromInchiString(strInchi_After);
if (strInchi_After != strInchi_Before)
{
txtMolWeight.Text = objMol.getMass().ToString();
txtMolFormula.Text = objMol.getFormula();
if (objMol.isAbsStereo())
{
lblChiral.Visible = true;
}
else
{
lblChiral.Visible = false;
}
string strMolfile = objMol.toFormat("mol");
string strIUPACName = "";
string strErrMsg = "";
if (ChemistryOperations.GetIUPACNameFromStructure(strMolfile, out strIUPACName, out strErrMsg))
{
//strIUPACName = Validations.RemoveSMILESFromIUPACName(strIUPACName);
strIUPACName = Validations.GetConvertedIUPACName(strIUPACName);
}
else
{
strIUPACName = "IUPAC name not provided";
}
txtIUPACName.Text = strIUPACName;
}
}
}
#region Code Commented
//if (chemRenditor.MolfileString.Trim() != "")
//{
// string strChem = MolDataTbl.Rows[currRecIndex - 1]["Structure"].ToString();
// chemaxon.util.MolHandler molHandler_Qry = new MolHandler(chemRenditor.MolfileString.Trim());
// Molecule molObj_Qry = molHandler_Qry.getMolecule();
// chemaxon.util.MolHandler molHandler_Trgt = new MolHandler(strChem);
// Molecule molObj_Trgt = molHandler_Trgt.getMolecule();
// string strInchi_Qry = molObj_Qry.toFormat("inchi:key");
// string strInchi_Trgt = molObj_Trgt.toFormat("inchi:key");
// strInchi_Qry = Validations.GetInchiKeyFromInchiString(strInchi_Qry);
// strInchi_Trgt = Validations.GetInchiKeyFromInchiString(strInchi_Trgt);
// if (!strInchi_Qry.Equals(strInchi_Trgt))
// {
// txtMolWeight.Text = molObj_Qry.getMass().ToString();
// txtMolFormula.Text = molObj_Qry.getFormula();
// if (molObj_Qry.isAbsStereo())
// {
// lblChiral.Visible = true;
// }
// else
// {
// lblChiral.Visible = false;
// }
// string strMolfile = molObj_Qry.toFormat("mol");
// string strIUPACName = "";
// string strErrMsg = "";
// if (ChemistryOperations.GetIUPACNameFromStructure(strMolfile, out strIUPACName, out strErrMsg))
// {
// strIUPACName = Validations.RemoveSMILESFromIUPACName(strIUPACName);
// strIUPACName = Validations.GetConvertedIUPACName(strIUPACName);
// }
// else
// {
// strIUPACName = "IUPAC name not provided";
// }
// lblIUPACName.Text = strIUPACName;
// }
//}
#endregion
}
catch (Exception ex)
{
ErrorHandling_NTS.WriteErrorLog(ex.ToString());
}
}
private void btnUpdate_Click(object sender, EventArgs e)
{
try
{
bool blVerified = false;
if (chkVerifyV2000.Checked)
{
if (!ChemistryOperations.CheckForV3000Format(chemRenditor.MolfileString))
{
blVerified = true;
}
else
{
MessageBox.Show("Molecule is in V3000 format", "V3000 format", MessageBoxButtons.OK, MessageBoxIcon.Error);
}
}
else
{
blVerified = true;
}
if (blVerified)
{
DialogResult diaRes = MessageBox.Show("Do you want to update?", "Update Record", MessageBoxButtons.YesNo, MessageBoxIcon.Question);
if (diaRes == DialogResult.Yes)
{
Molecule objMol_out = null;
Cursor = Cursors.WaitCursor;
if (!ChemistryOperations.CheckForDuplicateStructure(FileName, chemRenditor.MolfileString, currRecIndex, out objMol_out))
{
string strMolFile = chemRenditor.MolfileString;
string strMolWeight = txtMolWeight.Text.Trim();
string strMolFormula = txtMolFormula.Text.Trim();
string strPageNo = txtPageNo.Text.Trim();
string strPageLabel = txtPageLabel.Text.Trim();
if (strPageLabel == "")
{
strPageLabel = "00";
}
string strExampleNo = txtExampleNo.Text.Trim();
if (strExampleNo == "")
{
strExampleNo = "00";
}
string strIUPACName = txtIUPACName.Text.Trim();
string strEn_Name = txten_Name.Text.Trim();
if (UpdateRecordInTable(currRecIndex - 1, strMolFile, strMolWeight, strMolFormula, strPageNo,
strPageLabel, strExampleNo, strIUPACName, strEn_Name))
{
if (Delete_UpdateOperations.UpdateRecordInSdFile(_filename, currRecIndex, strMolFile, strPageNo, strPageLabel,
strExampleNo, strIUPACName, strEn_Name))
{
Cursor = Cursors.Default;
MessageBox.Show("Record updated successfully", "Update", MessageBoxButtons.OK, MessageBoxIcon.Information);
}
else
{
Cursor = Cursors.Default;
MessageBox.Show("Error in updating", "Update", MessageBoxButtons.OK, MessageBoxIcon.Error);
}
}
else
{
Cursor = Cursors.Default;
MessageBox.Show("Error in updating", "Update", MessageBoxButtons.OK, MessageBoxIcon.Error);
}
}
else
{
Cursor = Cursors.Default;
MessageBox.Show("Duplicate Record");
}
}
}
}
catch (Exception ex)
{
Cursor = Cursors.Default;
ErrorHandling_NTS.WriteErrorLog(ex.ToString());
}
}
private DataTable ReadAllMoleculesIntoTable(MolImporter _molImporter)
{
DataTable dtMolData = null;
try
{
dtMolData = ChemistryOperations.CreateTANDetailsTable();
#region Code Commented
//dtMolData.Columns.Add("Structure", typeof(object));
//dtMolData.Columns.Add("MolWeight", typeof(string));
//dtMolData.Columns.Add("MolFormula", typeof(string));
//dtMolData.Columns.Add("IupacName", typeof(string));
//dtMolData.Columns.Add("PageNumber", typeof(string));
//dtMolData.Columns.Add("PageLabel", typeof(string));
//dtMolData.Columns.Add("ExampleNumber", typeof(string));
//dtMolData.Columns.Add("EnName", typeof(string));
//dtMolData.Columns.Add("IsChiral", typeof(string));
#endregion
DataRow dtRow = null;
while (_molImporter.read(mol))
{
dtRow = dtMolData.NewRow();
//Mol Structure
dtRow["Structure"] = mol.toFormat("mol");
//Mol Weight
dtRow["MolWeight"] = mol.getMass().ToString();
//Mol Formula
dtRow["MolFormula"] = mol.getFormula();
//Page No
dtRow["PageNumber"] = mol.getProperty("Page Number").Trim();
//Page Label
dtRow["PageLabel"] = mol.getProperty("Page Label").Trim();
//Example Number
dtRow["ExampleNumber"] = mol.getProperty("Example Number").Trim();
//IUPAC Name
dtRow["IupacName"] = mol.getProperty("IUPAC Name").Trim();
//en name
dtRow["EnName"] = mol.getProperty("en name").Trim();
//Is Chiral
if (mol.isAbsStereo())
{
dtRow["IsChiral"] = "True";
}
else
{
dtRow["IsChiral"] = "False";
}
dtMolData.Rows.Add(dtRow);
}
return(dtMolData);
}
catch (Exception ex)
{
ErrorHandling_NTS.WriteErrorLog(ex.ToString());
}
return(dtMolData);
}
public static DataTable GetRGroupEnumerationResults(DataTable _enumDataTbl, string _qryRCore)
{
DataTable dtEnumResData = new DataTable();
try
{
dtEnumResData.Columns.Add("id", typeof(string));
dtEnumResData.Columns.Add("structure", typeof(object));
dtEnumResData.Columns.Add("mol_weight", typeof(double));
dtEnumResData.Columns.Add("mol_formula", typeof(string));
dtEnumResData.Columns.Add("iupac_name", typeof(string));
dtEnumResData.Columns.Add("inchi_key", typeof(string));
int rgrpNum = 1;
Molecule molEnum = null;
MolHandler mHandler = null;
Molecule rCoreMol = null;
RgMolecule rgMol = null;
MolHandler mHand_Result = null;
DataRow dtRow = null;
string strMolFile = "";
string strIUPACName = "";
string strErrMsg = "";
if (_enumDataTbl != null)
{
if (_enumDataTbl.Rows.Count > 0)
{
for (int rowindx = 0; rowindx < _enumDataTbl.Rows.Count; rowindx++)
{
molEnum = new Molecule();
mHandler = new MolHandler(_qryRCore);
rCoreMol = mHandler.getMolecule();
try
{
for (int colindx = 1; colindx < _enumDataTbl.Columns.Count; colindx++)
{
rgrpNum = GetRgroupNumFromRGroupName(_enumDataTbl.Columns[colindx].ColumnName);
rgMol = ReturnRGroupMolecule(_enumDataTbl.Rows[rowindx][colindx].ToString(), rgrpNum);
//molEnum = AddRGrpMolToCoreMolecule(rgMol, rCoreMol, rgrpNum);
AddRGrpMolToCoreMolecule(ref rCoreMol, rgMol, rgrpNum);
}
//Set Radical Empty to Result Mol
SetRadicalEmptyToResultMol(ref rCoreMol);
mHand_Result = new MolHandler(rCoreMol);
strMolFile = "";
strMolFile = mHand_Result.toFormat("mol");
}
catch
{
}
dtRow = dtEnumResData.NewRow();
dtRow["id"] = _enumDataTbl.Rows[rowindx][0].ToString();
dtRow["structure"] = strMolFile;
if (strMolFile != "")
{
dtRow["mol_weight"] = mHand_Result.calcMolWeight();
dtRow["mol_formula"] = mHand_Result.calcMolFormula();
dtRow["inchi_key"] = ChemistryOperations.GetStructureInchiKey(strMolFile);
strIUPACName = "";
strErrMsg = "";
if (ChemistryOperations.GetIUPACNameFromStructure(strMolFile, out strIUPACName, out strErrMsg))
{
strIUPACName = Validations.GetConvertedIUPACName(strIUPACName);
}
else
{
strIUPACName = "IUPAC name not provided";
}
dtRow["iupac_name"] = strIUPACName;
}
dtEnumResData.Rows.Add(dtRow);
}
return(dtEnumResData);
}
}
}
catch (Exception ex)
{
PepsiLiteErrorHandling.WriteErrorLog(ex.ToString());
}
return(dtEnumResData);
}
private void btnUpdate_Click(object sender, EventArgs e)
{
try
{
if (SearchResults != null)
{
if (SearchResults.Rows.Count > 0)
{
string strErrMsg = "";
if (ValidateUserInputs(out strErrMsg))
{
DialogResult diaRes = MessageBox.Show("Do you want to update the record?", "Update Record", MessageBoxButtons.YesNo, MessageBoxIcon.Question);
if (diaRes == DialogResult.Yes)
{
int recIndex = currRecIndex;
if (recIndex > 1)
{
recIndex = recIndex - 1;
}
else
{
recIndex = 0;
}
int tanDtlID = Convert.ToInt32(SearchResults.Rows[recIndex]["tan_dtl_id"]);
string strMolString = chemRenditor_Trgt.MolfileString;
string strInchiKey = ChemistryOperations.GetStructureInchiKey(strMolString);
if (!PepsiLiteDataAccess.DataOperations.CheckForDuplicateStructure(strInchiKey, TANNumber, tanDtlID))
{
Cursor = Cursors.WaitCursor;
double dblMolWeight = Convert.ToDouble(txtMolWeight.Text.Trim());
string strMolFormula = txtMolFormula.Text.Trim();
int intPageNo = Convert.ToInt32(txtPageNo.Text.Trim());
string strPageLabel = txtPageLabel.Text.Trim();
if (strPageLabel == "")
{
strPageLabel = "00";
}
string strExampleNo = txtExampleNo.Text.Trim();
if (strExampleNo == "")
{
strExampleNo = "00";
}
string strIUPACName = txtIUPACName.Text.Trim();
string strEn_Name = txten_Name.Text.Trim();
string strTableNo = txtTableNo.Text.Trim();
bool blVerified = false;
if (chkVerifyV2000.Checked)
{
if (!ChemistryOperations.CheckForV3000Format(strMolString))
{
blVerified = true;
}
else
{
MessageBox.Show("Molecule is in V3000 format", "V3000", MessageBoxButtons.OK, MessageBoxIcon.Information);
}
}
else
{
blVerified = true;
}
if (blVerified)
{
if (PepsiLiteDataAccess.DataOperations.UpdateTanDetails(TANNumber, tanDtlID, strMolString, strMolFormula, dblMolWeight, strIUPACName, intPageNo,
strPageLabel, strExampleNo, strTableNo, strEn_Name, strInchiKey, DateTime.Now, UserID))
{
if (UpdateRecordInTable(recIndex, strMolString, dblMolWeight, strMolFormula, intPageNo,
strPageLabel, strExampleNo, strIUPACName, strEn_Name, strInchiKey))
{
Cursor = Cursors.Default;
MessageBox.Show("Record updated successfully", "Update Record", MessageBoxButtons.OK, MessageBoxIcon.Information);
}
else
{
Cursor = Cursors.Default;
MessageBox.Show("Error in updating", "Update Record", MessageBoxButtons.OK, MessageBoxIcon.Error);
}
}
else
{
Cursor = Cursors.Default;
MessageBox.Show("Error in updating", "Update Record", MessageBoxButtons.OK, MessageBoxIcon.Error);
}
}
}
else
{
MessageBox.Show("Duplicate Record");
}
}
}
else
{
MessageBox.Show(strErrMsg, "Invalid user inputs", MessageBoxButtons.OK, MessageBoxIcon.Information);
}
}
}
}
catch (Exception ex)
{
Cursor = Cursors.Default;
PepsiLiteErrorHandling.WriteErrorLog(ex.ToString());
}
}
private void InsertStructureDetailsInDB()
{
try
{
if (EnumResultsTbl != null)
{
if (EnumResultsTbl.Rows.Count > 0)
{
for (int i = 0; i < EnumResultsTbl.Rows.Count; i++)
{
string strTanNumber = txtTANNo.Text.Trim();
string strMolString = EnumResultsTbl.Rows[i]["structure"].ToString();
string strMolFormula = txtMolFormula.Text.Trim();
double dblMolWeight = Convert.ToDouble(txtMolWeight.Text.Trim());
int intPageNo = Convert.ToInt32(txtPageNo.Text.Trim());
string strPageLabel = txtPageLabel.Text.Trim();
string strMolFileNo = txtMolFileNo.Text.Trim();
string strExampleNo = txtExampleNo.Text.Trim();
string strEnName = txten_Name.Text.Trim();
string strIUPACName = txtIUPACName.Text.Trim();
string strTableNo = txtTableNo.Text.Trim();
string strInchiKey = ChemistryOperations.GetStructureInchiKey(strMolString);
int userID = Generic.Generic_PepsiLite.UserID;
bool blVerified = false;
if (chkVerifyV2000.Checked)
{
if (!ChemistryOperations.CheckForV3000Format(chemRenditor.MolfileString))
{
blVerified = true;
}
else
{
MessageBox.Show("Molecule is in V3000 format", "V3000", MessageBoxButtons.OK, MessageBoxIcon.Information);
}
}
else
{
blVerified = true;
}
if (blVerified)
{
Cursor = Cursors.WaitCursor;
if (strEnName == "")
{
strEnName = "no name";
}
if (strIUPACName == "")
{
strIUPACName = "IUPAC name not provided";
}
int tanDtl_Id_out = 0;
if (!PepsiLiteDataAccess.DataOperations.CheckForDuplicateStructure(strInchiKey, strTanNumber, tanDtl_Id_out))
{
if (PepsiLiteDataAccess.DataOperations.InsertTanDetails(strTanNumber, strMolString, strMolFormula, dblMolWeight, strIUPACName, intPageNo,
strPageLabel, strExampleNo, strTableNo, strEnName, strInchiKey, DateTime.Now, userID, Generic.Generic_PepsiLite.UserRoleID, "", out tanDtl_Id_out))
{
}
else
{
MessageBox.Show("Error in adding record to TAN", "Error", MessageBoxButtons.OK, MessageBoxIcon.Error);
}
}
else
{
MessageBox.Show("Duplicate structure", "Duplicate Record", MessageBoxButtons.OK, MessageBoxIcon.Error);
}
}
}
}
}
}
catch (Exception ex)
{
PepsiLiteErrorHandling.WriteErrorLog(ex.ToString());
}
}
private string GetSearchQuery(int _tanID)
{
string strSrchQry = "";
try
{
strSrchQry = "select * from pepsilite.tan_details where tan_id = " + _tanID;
//Structure
if (chemRenditor_Qry.MolfileString != null)
{
string strInchiKey = ChemistryOperations.GetStructureInchiKey(chemRenditor_Qry.MolfileString);
strSrchQry = strSrchQry + " and inchi_key = '" + strInchiKey + "' ";
}
//Mol Formula
if (txtMolFormula_Qry.Text.Trim() != "")
{
string strMolFormulaQry = GetSearchOperator(cmbMolFormula, txtMolFormula_Qry, "mol_formula");
strSrchQry = strSrchQry + " and " + strMolFormulaQry;
}
//Mol Weight
if (txtMolWeight_Qry.Text.Trim() != "")
{
string strMolWeightQry = GetSearchOperator(cmbMolWeight, txtMolWeight_Qry, "mol_weight");
strSrchQry = strSrchQry + " and " + strMolWeightQry;
}
//Page Number
if (txtPageNum_Qry.Text.Trim() != "")
{
string strPageNumQry = GetSearchOperator(cmbPageNum, txtPageNum_Qry, "page_number");
strSrchQry = strSrchQry + " and " + strPageNumQry;
}
//Page Label
if (txtPageLabel_Qry.Text.Trim() != "")
{
string strPagelabelQry = GetSearchOperator(cmbPageLabel, txtPageLabel_Qry, "page_label");
strSrchQry = strSrchQry + " and " + strPagelabelQry;
}
//Example Number
if (txtExampleNo_Qry.Text.Trim() != "")
{
string strExampleQry = GetSearchOperator(cmbExampleNo, txtExampleNo_Qry, "example_number");
strSrchQry = strSrchQry + " and " + strExampleQry;
}
//Table Number
if (txtTableNo_Qry.Text.Trim() != "")
{
string strTableNoQry = GetSearchOperator(cmbTableNo, txtTableNo_Qry, "table_number");
strSrchQry = strSrchQry + " and " + strTableNoQry;
}
//IUPAC Name
if (txtIUPACName_Qry.Text.Trim() != "")
{
string strIUPACQry = GetSearchOperator(cmbIUPACName, txtIUPACName_Qry, "iupac_name");
strSrchQry = strSrchQry + " and " + strIUPACQry;
}
//en Name
if (txtEnName_Qry.Text.Trim() != "")
{
string strEnNameQry = GetSearchOperator(cmbEnName, txtEnName_Qry, "en_name");
strSrchQry = strSrchQry + " and " + strEnNameQry;
}
return(strSrchQry);
}
catch (Exception ex)
{
PepsiLiteErrorHandling.WriteErrorLog(ex.ToString());
}
return(strSrchQry);
}
