public static string GetStructureInchiKey(string _molfilestring)
{
string strInchiKey = "Inchi Not generated";
try
{
MolHandler mHandler = new MolHandler(_molfilestring);
Molecule mol = mHandler.getMolecule();
try
{
strInchiKey = mol.toFormat("inchi:key");
}
catch //Exception is inchi not generated
{
// if inchi not generated
SetMolAbsStereo_Inchi_NotGenerated(ref mol);
strInchiKey = mol.toFormat("inchi:key");
}
if (strInchiKey != "")
{
strInchiKey = Validations.GetInchiKeyFromInchiString(strInchiKey);
}
return(strInchiKey);
}
catch (Exception ex)
{
PepsiLiteErrorHandling.WriteErrorLog(ex.ToString());
}
return(strInchiKey);
}
private void cmbPhase_SelectedIndexChanged(object sender, EventArgs e)
{
try
{
//Shipment details
if (cmbPhase.SelectedItem != null)
{
DataTable dtShipmentDetails = DataOperations.GetShipmentDetailsOnPhase(cmbPhase.SelectedItem.ToString());
if (dtShipmentDetails != null)
{
if (dtShipmentDetails.Rows.Count > 0)
{
ArrayList lstShipDtls = Validations.GetArrayListFromDataTable(dtShipmentDetails, 0);
cmbShipment.DataSource = lstShipDtls;
cmbShipment.SelectedIndex = 0;
}
}
}
GetTANsAndBindToControl();
}
catch (Exception ex)
{
PepsiLiteErrorHandling.WriteErrorLog(ex.ToString());
}
}
private bool UpdateRecordInTable(int recindex, string molstring, string molweight, string molformula, string pagenum, string pagelabel, string examplenum, string iupacname, string enname)
{
bool blStatus = false;
try
{
if (MolDataTbl != null)
{
if (recindex < MolDataTbl.Rows.Count)
{
MolDataTbl.Rows[recindex]["Structure"] = molstring;
MolDataTbl.Rows[recindex]["MolWeight"] = molweight;
MolDataTbl.Rows[recindex]["MolFormula"] = molformula;
MolDataTbl.Rows[recindex]["IupacName"] = iupacname;
MolDataTbl.Rows[recindex]["PageNumber"] = pagenum;
MolDataTbl.Rows[recindex]["PageLabel"] = pagelabel;
MolDataTbl.Rows[recindex]["ExampleNumber"] = examplenum;
MolDataTbl.Rows[recindex]["EnName"] = enname;
MolDataTbl.AcceptChanges();
blStatus = true;
return(blStatus);
}
}
}
catch (Exception ex)
{
PepsiLiteErrorHandling.WriteErrorLog(ex.ToString());
}
return(blStatus);
}
private void frmCreateUser_Load(object sender, EventArgs e)
{
try
{
DataTable dtUserRoles = DataOperations.GetUserRoles();
if (dtUserRoles != null)
{
if (dtUserRoles.Rows.Count > 0)
{
cmbUserRoles.DataSource = Validations.GetArrayListFromDataTable(dtUserRoles, 1);
cmbUserRoles.SelectedIndex = 1;
}
}
DataTable dtUserDetails = PepsiLiteDataAccess.DataOperations.RetrieveUserDetails();
if (dtUserDetails != null)
{
if (dtUserDetails.Rows.Count > 0)
{
dtGrid_Users.DataSource = dtUserDetails;
}
}
}
catch (Exception ex)
{
PepsiLiteErrorHandling.WriteErrorLog(ex.ToString());
}
}
private void btnDelOne_Click(object sender, EventArgs e)
{
try
{
if (dtGridSelTANs.Rows.Count > 0)
{
if (dtGridSelTANs.SelectedRows.Count > 0)
{
DataTable dtAvailTans = AvailTANsTbl;
int seltan_out = 0;
for (int i = 0; i < dtGridSelTANs.SelectedRows.Count; i++)
{
dtAvailTans.ImportRow(GetSelectedRowFromSelectedTANSTable(dtGridSelTANs.SelectedRows[i].Cells[0].Value.ToString().ToString(), out seltan_out));
SelectedTANsTbl.Rows[seltan_out].Delete();
}
SelectedTANsTbl.AcceptChanges();
AvailTANsTbl = dtAvailTans;
dtGrid_TANs.DataSource = null;
dtGrid_TANs.DataSource = AvailTANsTbl;
dtGridSelTANs.DataSource = null;
dtGridSelTANs.DataSource = SelectedTANsTbl;
}
}
}
catch (Exception ex)
{
PepsiLiteErrorHandling.WriteErrorLog(ex.ToString());
}
}
private static int GetRgroupNumFromRGroupName(string _rgrpname)
{
int rgrpNum = 0;
try
{
if (_rgrpname.Trim() != "")
{
string[] splitter = { "R" };
string[] strVals = _rgrpname.Trim().Split(splitter, StringSplitOptions.RemoveEmptyEntries);
if (strVals != null)
{
if (strVals.Length > 0)
{
rgrpNum = Convert.ToInt16(strVals[0]);
return(rgrpNum);
}
}
}
}
catch (Exception ex)
{
PepsiLiteErrorHandling.WriteErrorLog(ex.ToString());
}
return(rgrpNum);
}
private void btnSelAll_Click(object sender, EventArgs e)
{
try
{
if (lstAvailProp.Items.Count > 0)
{
for (int i = 0; i < lstAvailProp.Items.Count; i++)
{
if (lstAvailProp.Items[i].ToString() != "Structure")
{
AddItem(lstAvailProp.Items[i].ToString());
}
}
lstAvailProp.DataSource = null;
lstAvailProp.DataSource = availList;
lstSelProp.DataSource = null;
lstSelProp.DataSource = selList;
}
}
catch (Exception ex)
{
PepsiLiteErrorHandling.WriteErrorLog(ex.ToString());
}
}
private bool ValidateUserInputs(out string errmsg_out)
{
bool blValStatus = false;
string strErrMsg = "";
try
{
if (chemRenditor_Trgt.MolfileString != null)
{
if (txtPageNo.Text.Trim() != "")
{
blValStatus = true;
}
else
{
strErrMsg = "Please enter Page Number";
}
}
else
{
strErrMsg = "Structure can not be null";
}
errmsg_out = strErrMsg;
return(blValStatus);
}
catch (Exception ex)
{
PepsiLiteErrorHandling.WriteErrorLog(ex.ToString());
}
errmsg_out = strErrMsg;
return(blValStatus);
}
private void btnSearch_Click(object sender, EventArgs e)
{
try
{
if (txtTANNumber_Qry.Text.Trim() != "")
{
if (Validations.IsValidTanNumber(txtTANNumber_Qry.Text.Trim()))
{
TANNumber = txtTANNumber_Qry.Text.Trim();
int intTAN_ID = PepsiLiteDataAccess.DataOperations.RetrieveTANID_ForTAN(txtTANNumber_Qry.Text.Trim());
string strSearchQry = GetSearchQuery(intTAN_ID);
int intTotalRecCnt = PepsiLiteDataAccess.DataOperations.GetTANRecordCount(intTAN_ID);
DataTable dtSrchRes = PepsiLiteDataAccess.DataOperations.RetrieveSearchResults(strSearchQry);
if (dtSrchRes != null)
{
if (dtSrchRes.Rows.Count > 0)
{
pnlDups.Enabled = true;
SearchResults = dtSrchRes;
ToTalRecCnt = intTotalRecCnt;
MaxRecCnt = dtSrchRes.Rows.Count;
lblRecCnt.Text = dtSrchRes.Rows.Count.ToString() + " records out of " + ToTalRecCnt + " records";
currRecIndex = 1;
//ReadMoleculeFromTable(currRecIndex - 1);
numGoToRec.Minimum = 1;
numGoToRec.Maximum = MaxRecCnt;
numGoToRec.Value = 1;
numGoToRec.Value = currRecIndex;
}
else
{
ClearUserInputs();
pnlDups.Enabled = false;
MessageBox.Show("No records found for the search query", "No Records", MessageBoxButtons.OK, MessageBoxIcon.Information);
}
}
}
else
{
MessageBox.Show("Invalid TAN number", "Invalid TAN", MessageBoxButtons.OK, MessageBoxIcon.Information);
}
}
else
{
MessageBox.Show("Please enter TAN", "TAN is required", MessageBoxButtons.OK, MessageBoxIcon.Information);
}
}
catch (Exception ex)
{
PepsiLiteErrorHandling.WriteErrorLog(ex.ToString());
}
}
private bool UpdateRecordInTable(int recindex, string molstring, double molweight, string molformula, int pagenum, string pagelabel, string examplenum, string iupacname, string enname, string inchikey)
{
bool blStatus = false;
try
{
if (SearchResults != null)
{
if (recindex < SearchResults.Rows.Count)
{
SearchResults.Rows[recindex]["structure"] = molstring;
SearchResults.Rows[recindex]["mol_weight"] = molweight;
SearchResults.Rows[recindex]["mol_formula"] = molformula;
SearchResults.Rows[recindex]["iupac_name"] = iupacname;
SearchResults.Rows[recindex]["page_number"] = pagenum;
SearchResults.Rows[recindex]["page_label"] = pagelabel;
SearchResults.Rows[recindex]["example_number"] = examplenum;
SearchResults.Rows[recindex]["table_number"] = examplenum;
SearchResults.Rows[recindex]["en_name"] = enname;
SearchResults.Rows[recindex]["inchi_key"] = inchikey;
SearchResults.AcceptChanges();
blStatus = true;
return(blStatus);
}
}
}
catch (Exception ex)
{
PepsiLiteErrorHandling.WriteErrorLog(ex.ToString());
}
return(blStatus);
}
private string GetSearchOperator(ComboBox _qryoperator, TextBox _qrytext, string _qrylabel)
{
string strSrchQry = "";
try
{
if (_qrytext.Text.Trim() != "")
{
string strCmbText = _qryoperator.SelectedItem.ToString();
switch (strCmbText.ToUpper())
{
case "=":
strSrchQry = _qrylabel + " = " + _qrytext.Text.Trim() + "";
break;
case "!=":
strSrchQry = _qrylabel + " != " + _qrytext.Text.Trim() + "";
break;
case ">":
strSrchQry = _qrylabel + " > " + _qrytext.Text.Trim() + "";
break;
case ">=":
strSrchQry = _qrylabel + " >= " + _qrytext.Text.Trim() + "";
break;
case "<":
strSrchQry = _qrylabel + " < " + _qrytext.Text.Trim() + "";
break;
case "<=":
strSrchQry = _qrylabel + " <= " + _qrytext.Text.Trim() + "";
break;
case "EQUAL TO":
strSrchQry = _qrylabel + " = '" + _qrytext.Text.Trim() + "'";
break;
case "NOT EQUAL TO":
strSrchQry = _qrylabel + " != '" + _qrytext.Text.Trim() + "'";
break;
case "LIKE":
strSrchQry = _qrylabel + " like '" + _qrytext.Text.Trim() + "%'";
break;
case "NOT LIKE":
strSrchQry = _qrylabel + " not like '" + _qrytext.Text.Trim() + "%'";
break;
}
return(strSrchQry);
}
}
catch (Exception ex)
{
PepsiLiteErrorHandling.WriteErrorLog(ex.ToString());
}
return(strSrchQry);
}
private bool DeleteStructFromSearchResultTable(int tandtlsid, int currecindex)
{
bool blStatus = false;
try
{
if (SearchResults != null)
{
if (SearchResults.Rows.Count > 0)
{
if (Convert.ToInt32(SearchResults.Rows[currecindex]["tan_dtl_id"]) == tandtlsid)
{
SearchResults.Rows[currecindex].Delete();
SearchResults.AcceptChanges();
blStatus = true;
return(blStatus);
}
}
}
}
catch (Exception ex)
{
PepsiLiteErrorHandling.WriteErrorLog(ex.ToString());
}
return(blStatus);
}
public static DataTable CreateTANDetailsTable()
{
DataTable dtStructData = new DataTable();
try
{
dtStructData.Columns.Add("tan_dtl_id", typeof(Int32));
dtStructData.Columns.Add("structure", typeof(object));
dtStructData.Columns.Add("mol_weight", typeof(double));
dtStructData.Columns.Add("mol_formula", typeof(string));
dtStructData.Columns.Add("iupac_name", typeof(string));
dtStructData.Columns.Add("page_number", typeof(int));
dtStructData.Columns.Add("page_label", typeof(string));
dtStructData.Columns.Add("example_number", typeof(string));
dtStructData.Columns.Add("en_name", typeof(string));
dtStructData.Columns.Add("table_number", typeof(string));
dtStructData.Columns.Add("inchi_key", typeof(string));
return(dtStructData);
}
catch (Exception ex)
{
PepsiLiteErrorHandling.WriteErrorLog(ex.ToString());
}
return(dtStructData);
}
private static void SetMolAbsStereo_Inchi_NotGenerated(ref Molecule _molobj)
{
try
{
int atno = 0;
MolAtom ma = null;
for (int i = 0; i < (_molobj.getAtomCount() - 1); i++)
{
atno = _molobj.getAtom(i).getAtno();
if (atno > 109)
{
ma = _molobj.getAtom(i);
ma.setAtno(6);
}
}
bool flag1 = _molobj.ungroupSgroups();
bool flag2 = _molobj.hydrogenize(false);
if (_molobj.isAbsStereo())
{
_molobj.setAbsStereo(true);
}
_molobj.aromatize(false);
}
catch (Exception ex)
{
PepsiLiteErrorHandling.WriteErrorLog(ex.ToString());
}
}
private string GetSearchQuery()
{
string strSrchQry = "";
try
{
strSrchQry = "select phase_date,phase_name,shipment_name,tan from pepsilite.phase_shipment_tan where phase_date = '" + dateTimePicker1.Value + "' ";
//Phase Name
if (txtPhaseName.Text.Trim() != "")
{
strSrchQry = strSrchQry + " and phase_name = '" + txtPhaseName.Text.Trim() + "' ";
}
//Shipment name
if (txtShipment.Text.Trim() != "")
{
strSrchQry = strSrchQry + " and shipment_name = '" + txtShipment.Text.Trim() + "';";
}
return(strSrchQry);
}
catch (Exception ex)
{
PepsiLiteErrorHandling.WriteErrorLog(ex.ToString());
}
return(strSrchQry);
}
private void GetTANIds_AssignToTANTxtBox_AutoComplete()
{
try
{
int userID = Generic.Generic_PepsiLite.UserID;
DataTable dtTanIDs = PepsiLiteDataAccess.DataOperations.RetrieveTANIDS(userID);
if (dtTanIDs != null)
{
if (dtTanIDs.Rows.Count > 0)
{
AutoCompleteStringCollection tancollection = new AutoCompleteStringCollection();
for (int i = 0; i < dtTanIDs.Rows.Count; i++)
{
if (dtTanIDs.Rows[i][0] != null)
{
tancollection.Add(dtTanIDs.Rows[i][0].ToString());
}
}
Generic.AutoCompleteCol.TANcollection = tancollection;
txtTANNumber_Qry.AutoCompleteMode = AutoCompleteMode.SuggestAppend;
txtTANNumber_Qry.AutoCompleteSource = AutoCompleteSource.CustomSource;
txtTANNumber_Qry.AutoCompleteCustomSource = tancollection;
}
}
}
catch (Exception ex)
{
PepsiLiteErrorHandling.WriteErrorLog(ex.ToString());
}
}
//static Standardizer objStnd = new Standardizer(new File(@"C:\Documents and Settings\sairam.punyamantula\Desktop\stand.xml"));
public static DataTable CreateRGroupEnumTable(string _indetifier, string[] _rgrparr)
{
try
{
DataTable dtRgrpTbl = new DataTable();
if (_rgrparr != null)
{
if (_rgrparr.Length > 0)
{
dtRgrpTbl.Columns.Add(_indetifier, typeof(string));
for (int i = 0; i < _rgrparr.Length; i++)
{
dtRgrpTbl.Columns.Add(_rgrparr[i], typeof(string));
}
}
}
return(dtRgrpTbl);
}
catch (Exception ex)
{
PepsiLiteErrorHandling.WriteErrorLog(ex.ToString());
}
return(null);
}
private void txyCompName_TextChanged(object sender, EventArgs e)
{
try
{
if (txyCompName.Text.Trim() != "")
{
if (_dtDictTbl != null)
{
if (_dtDictTbl.Rows.Count > 0)
{
DataView dtView = new DataView(_dtDictTbl);
dtView.RowFilter = "Compound LIKE '" + txyCompName.Text.Trim() + "*'";
dtGridDict.DataSource = dtView;
}
}
}
else
{
dtGridDict.DataSource = _dtDictTbl;
}
}
catch (Exception ex)
{
PepsiLiteErrorHandling.WriteErrorLog(ex.ToString());
}
}
private void btnSelOne_Click(object sender, EventArgs e)
{
try
{
if (lstAvailProp.Items.Count > 0)
{
if (lstAvailProp.SelectedItem != null)
{
if (lstAvailProp.SelectedItem.ToString() != "Structure")
{
AddItem(lstAvailProp.SelectedItem.ToString());
lstAvailProp.DataSource = null;
lstAvailProp.DataSource = availList;
lstSelProp.DataSource = null;
lstSelProp.DataSource = selList;
}
}
}
}
catch (Exception ex)
{
PepsiLiteErrorHandling.WriteErrorLog(ex.ToString());
}
}
private void cntMnuStrip_Opening(object sender, CancelEventArgs e)
{
try
{
DisableContextMenuItems();
string strUserRole = Generic.Generic_PepsiLite.UserRole.ToUpper();
switch (strUserRole)
{
case "CURATOR":
curationCompletedToolStripMenuItem.Visible = true;
break;
case "REVIEWER":
reviewCompletedToolStripMenuItem.Visible = true;
break;
case "TEAM LEAD":
tANCompletedToolStripMenuItem.Visible = true;
break;
}
}
catch (Exception ex)
{
PepsiLiteErrorHandling.WriteErrorLog(ex.ToString());
}
}
private void frmExportOpts_Load(object sender, EventArgs e)
{
try
{
if (AvailProps != null)
{
if (AvailProps.Count > 0)
{
for (int i = 0; i < AvailProps.Count; i++)
{
lstAvailProp.Items.Add(AvailProps[i].ToString());
}
availList = AvailProps;
selList.Add("Structure");
lstSelProp.Items.Add("Structure");
}
}
}
catch (Exception ex)
{
PepsiLiteErrorHandling.WriteErrorLog(ex.ToString());
}
}
private void btnRetrieve_Click(object sender, EventArgs e)
{
try
{
if (txtCompName.Text.Trim() != "")
{
string strSmiles = PepsiLiteDataAccess.DataOperations.GetDictSmilesOnCompName(txtCompName.Text.Trim());
if (strSmiles != "")
{
txtSmiles.Text = strSmiles;
}
else
{
MessageBox.Show("No record found", "Retrieve", MessageBoxButtons.OK, MessageBoxIcon.Information);
}
}
else
{
MessageBox.Show("Please enter compound name", "Retrieve", MessageBoxButtons.OK, MessageBoxIcon.Information);
}
}
catch (Exception ex)
{
PepsiLiteErrorHandling.WriteErrorLog(ex.ToString());
}
}
private void btnSubmit_Click(object sender, EventArgs e)
{
try
{
string strErrMsg = "";
if (ValidateUserInputs(out strErrMsg))
{
string strOldPwd_Enc = Encryption.EncriptDecript.Encrypt(txtPassword.Text.Trim());
string strNewPwd_Enc = Encryption.EncriptDecript.Encrypt(txtnewPassword.Text.Trim());
if (PepsiLiteDataAccess.DataOperations.UpdateUserDetails(txtUserName.Text.Trim(), strOldPwd_Enc, strNewPwd_Enc, Generic.Generic_PepsiLite.UserRoleID))
{
if (MessageBox.Show("Password updated successfully") == DialogResult.OK)
{
this.Close();
}
}
else
{
MessageBox.Show("Error in update");
}
}
else
{
MessageBox.Show(strErrMsg, "Invalid user inputs", MessageBoxButtons.OK, MessageBoxIcon.Information);
}
}
catch (Exception ex)
{
PepsiLiteErrorHandling.WriteErrorLog(ex.ToString());
}
}
public bool ReadMoleculeFromTable(int recindex)
{
bool blStatus = false;
try
{
if (EnumResultsTbl != null)
{
if (EnumResultsTbl.Rows.Count > 0 && (recindex < EnumResultsTbl.Rows.Count))
{
chemRenditor_Results.MolfileString = EnumResultsTbl.Rows[recindex]["structure"].ToString();
txtMolFileNo.Text = (recindex + 1).ToString();
blStatus = true;
return(blStatus);
}
}
}
catch (Exception ex)
{
PepsiLiteErrorHandling.WriteErrorLog(ex.ToString());
}
return(blStatus);
}
private DataRow GetSelectedRowFromSelectedTANSTable(string _tannumber, out int _rowindex_out)
{
try
{
if (SelectedTANsTbl != null)
{
if (SelectedTANsTbl.Rows.Count > 0)
{
DataRow dtRow = null;
for (int i = 0; i < SelectedTANsTbl.Rows.Count; i++)
{
if (SelectedTANsTbl.Rows[i][0].ToString() == _tannumber)
{
dtRow = SelectedTANsTbl.Rows[i];
_rowindex_out = i;
return(dtRow);
}
}
}
}
}
catch (Exception ex)
{
PepsiLiteErrorHandling.WriteErrorLog(ex.ToString());
}
_rowindex_out = 0;
return(null);
}
private void OpenPdfFile()
{
try
{
openFileDialog1.Filter = "PDF|*.pdf";
if (openFileDialog1.ShowDialog() == DialogResult.OK)
{
string strFileName = openFileDialog1.FileName;
if (strFileName.Trim() != "")
{
txtFileName.Text = strFileName;
pnlPdf.Enabled = true;
pdfDocBrow.IsAccessible = true;
pdfDocBrow.LoadFile(strFileName);
pdfDocBrow.Visible = true;
}
}
}
catch (Exception ex)
{
PepsiLiteErrorHandling.WriteErrorLog(ex.ToString());
}
}
private void GetTANsAndBindToControl()
{
try
{
//TANs on Phase,Shipment,userid and roleid
if (cmbPhase.SelectedItem != null && cmbShipment.SelectedItem != null)
{
DataTable dtTANs = DataOperations.GetTANsOnPhase_Shipment_UID_RoleID(cmbPhase.SelectedItem.ToString(), cmbShipment.SelectedItem.ToString(), Generic.Generic_PepsiLite.UserID, Generic.Generic_PepsiLite.UserRoleID);
if (dtTANs != null)
{
if (dtTANs.Rows.Count > 0)
{
AvailTANsTbl = dtTANs;
dtGrid_TANs.DataSource = AvailTANsTbl;
}
else
{
AvailTANsTbl = null;
dtGrid_TANs.DataSource = AvailTANsTbl;
}
}
}
}
catch (Exception ex)
{
PepsiLiteErrorHandling.WriteErrorLog(ex.ToString());
}
}
private void btnRetrieve_Click(object sender, EventArgs e)
{
try
{
string strSrchQry = GetSearchQuery();
if (strSrchQry != "")
{
DataTable dtPhaseDtls = DataOperations.RetrieveSearchResults(strSrchQry);
if (dtPhaseDtls != null)
{
if (dtPhaseDtls.Rows.Count > 0)
{
dtGridPDetails.DataSource = dtPhaseDtls;
}
else
{
MessageBox.Show("No data found", "", MessageBoxButtons.OK, MessageBoxIcon.Information);
}
}
else
{
MessageBox.Show("No data found", "", MessageBoxButtons.OK, MessageBoxIcon.Information);
}
}
}
catch (Exception ex)
{
PepsiLiteErrorHandling.WriteErrorLog(ex.ToString());
}
}
private bool DelelteRecordFromTable(int recindex)
{
bool blStatus = false;
try
{
if (MolDataTbl != null)
{
if (MolDataTbl.Rows.Count > 0)
{
if (recindex < MolDataTbl.Rows.Count)
{
MolDataTbl.Rows[recindex].Delete();
MolDataTbl.AcceptChanges();
blStatus = true;
return(blStatus);
}
}
}
}
catch (Exception ex)
{
PepsiLiteErrorHandling.WriteErrorLog(ex.ToString());
}
return(blStatus);
}
private static Molecule StandardizeMolecule(Molecule mol, out bool ischiral_out)
{
Molecule molChem = null;
bool blIsChiral = false;
try
{
Standardizer molSdz = new Standardizer("absolutestereo:set");
molChem = molSdz.standardize(mol);
blIsChiral = molChem.isAbsStereo();
#region Code Commented
//string strDirPath = AppDomain.CurrentDomain.BaseDirectory.ToString();
//string strXmlPath = strDirPath + "chiral.xml";
//StandardizerConfiguration sconfing = new StandardizerConfiguration();
//sconfing.read(strXmlPath);
//Standardizer sdz = sconfing.getStandardizer();
//molChem = sdz.standardize(mol);
//Standardizer sdz = new Standardizer(new File(strXmlPath));
#endregion
ischiral_out = blIsChiral;
return(molChem);
}
catch (Exception ex)
{
PepsiLiteErrorHandling.WriteErrorLog(ex.ToString());
}
ischiral_out = blIsChiral;
return(molChem);
}