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); }