public static double GetStructureMolWeight_MolFormula(string _molfilestring, out string _molformula)
{
double dblMolWeight = 0.0;
string strMolFormula = "";
try
{
MolHandler mHandler = new MolHandler(_molfilestring);
dblMolWeight = mHandler.calcMolWeight();
strMolFormula = mHandler.calcMolFormula();
_molformula = strMolFormula;
return(dblMolWeight);
}
catch (Exception ex)
{
}
_molformula = strMolFormula;
return(dblMolWeight);
}
public static string GetMoleculeWeightAndMolFormula(string molstring, out string molformula_out)
{
string strMolWeight = "";
string strMolFormula = "";
try
{
MolHandler mHandler = new MolHandler(molstring);
float fltMolWeight = mHandler.calcMolWeight();
strMolFormula = mHandler.calcMolFormula();
strMolWeight = fltMolWeight.ToString();
molformula_out = strMolFormula;
return(strMolWeight);
}
catch (Exception ex)
{
ErrorHandling.WriteErrorLog(ex.ToString());
}
molformula_out = strMolFormula;
return(strMolWeight);
}
public static bool WriteXmlFileUsingDataTable(DataTable _dtTandetails, string _tannumber, string outxmlfile)
{
bool blStatus = false;
try
{
if (_dtTandetails != null)
{
if (_dtTandetails.Rows.Count > 0)
{
patentInfo patentInfo_Obj = new patentInfo();
patentInfo_Obj.tan = _tannumber;
patentInfo_Obj.language = languageType.en;
int intMolCnt = _dtTandetails.Rows.Count;
patentLocation patLoc = null;
name[] name_Arr = null;
name name_obj = null;
names names_Arr = null;
nameType namType = null;
structureDataType structDtype = null;
string[] strIUpacName = null;
propheticSubstance propSubstance_Obj = null;
propheticSubstance[] propSubstance_Arr = new propheticSubstance[intMolCnt];
propheticSubstances propSubstances_Obj = null;
patent patent_Obj = new patent();
int intCntr = 0;
string strMol = "";
byte[] barr_Mol = null;
int v3000 = 0;
double nullMol = 0.0;
MolHandler objMHandler = null;
for (int i = 0; i < _dtTandetails.Rows.Count; i++)
{
objMHandler = new MolHandler(_dtTandetails.Rows[i]["structure"].ToString());
v3000 = 0;
v3000 = objMHandler.toFormat("mol").IndexOf("V3000");
nullMol = 0.0;
nullMol = objMHandler.calcMolWeight();
barr_Mol = null;
if (v3000 == -1 && nullMol != 0)
{
patLoc = new patentLocation();
patLoc.pageLabel = _dtTandetails.Rows[i]["page_label"].ToString();
patLoc.pageNumber = _dtTandetails.Rows[i]["page_number"].ToString();
patLoc.exampleLabel = _dtTandetails.Rows[i]["example_number"].ToString();
name_obj = new name();
name_obj.lang = languageType.en;
string[] strArr_EnName = new string[1];
strArr_EnName[0] = _dtTandetails.Rows[i]["en_name"].ToString();
name_obj.Text = strArr_EnName;
name_Arr = new name[1];
name_Arr[0] = name_obj;
strIUpacName = new string[1];
strIUpacName[0] = _dtTandetails.Rows[i]["iupac_name"].ToString();
namType = new nameType();
namType.Text = strIUpacName;
names_Arr = new names();
names_Arr.IUPACName = namType;
names_Arr.name = name_Arr;
strMol = _dtTandetails.Rows[i]["structure"].ToString();
barr_Mol = null;
barr_Mol = System.Text.ASCIIEncoding.ASCII.GetBytes(strMol);
structDtype = new structureDataType();
structDtype.Value = barr_Mol;
propSubstance_Obj = new propheticSubstance();
propSubstance_Obj.structureData = structDtype;
propSubstance_Obj.patentLocation = patLoc;
propSubstance_Obj.names = names_Arr;
propSubstance_Arr[intCntr] = propSubstance_Obj;
intCntr++;
}
}
propSubstances_Obj = new propheticSubstances();
propSubstances_Obj.propheticSubstance = propSubstance_Arr;
patent_Obj.patentInfo = patentInfo_Obj;
patent_Obj.propheticSubstances = propSubstances_Obj;
// Serialization
XmlSerializer xmlSer = new XmlSerializer(typeof(patent));
TextWriter txtWriter = new StreamWriter(outxmlfile);
xmlSer.Serialize(txtWriter, patent_Obj);
txtWriter.Close();
txtWriter.Dispose();
blStatus = true;
return(blStatus);
}
}
}
catch (Exception ex)
{
ErrorHandling_NTS.WriteErrorLog(ex.ToString());
}
return(blStatus);
}
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);
}