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)
{
ErrorHandling_NTS.WriteErrorLog(ex.ToString());
}
return(strInchiKey);
}
public static bool DeleteAllDuplicateStructures(string filename, out int totalreccnt, out int dupreccnt)
{
bool blStatus = false;
int intDupRecCnt = 0;
int intTotalRecCnt = 0;
try
{
MolInputStream molInStream = new MolInputStream(new FileInputStream(filename));
MolImporter molImp = new MolImporter(molInStream);
Molecule objMol = new Molecule();
DataOutputStream dOutStream = new DataOutputStream(new FileOutputStream(filename));
MolExporter molExpt = new MolExporter(dOutStream, "sdf");
bool blIsChiral = false;
string strInchiKey = "";
ArrayList molInchiList = new ArrayList();
while (molImp.read(objMol))
{
objMol = StandardizeMolecule(objMol, out blIsChiral);
strInchiKey = objMol.toFormat("inchi:key");
strInchiKey = Validations.GetInchiKeyFromInchiString(strInchiKey);
if (!molInchiList.Contains(strInchiKey))
{
molInchiList.Add(strInchiKey);
molExpt.write(objMol);
}
else
{
intDupRecCnt++;
}
intTotalRecCnt++;
}
//Close all the import & export objects
molImp.close();
molInStream.close();
dOutStream.close();
molExpt.close();
blStatus = true;
}
catch (Exception ex)
{
ErrorHandling_NTS.WriteErrorLog(ex.ToString());
}
totalreccnt = intTotalRecCnt;
dupreccnt = intDupRecCnt;
return(blStatus);
}
public static bool CheckForDuplicateStructure(string filename, string qrymolfile, int recindex, out Molecule mol_out)
{
bool blStatus = false;
try
{
bool blIsChiral = false;
MolHandler mHandler = new MolHandler(qrymolfile);
Molecule qryMol = mHandler.getMolecule();
qryMol = StandardizeMolecule(qryMol, out blIsChiral);
string strqryMolInchi = qryMol.toFormat("inchi:key");
strqryMolInchi = Validations.GetInchiKeyFromInchiString(strqryMolInchi);
//Specify input file to MolInputStream object
MolInputStream molInStream = new MolInputStream(new FileInputStream(filename));
MolImporter molImp = new MolImporter(molInStream);
Molecule objMol = new Molecule();
blIsChiral = false;
string strInchiKey = "";
int intRecIndx = 0;
Molecule molObj_Stand = null;
while (molImp.read(objMol))
{
molObj_Stand = StandardizeMolecule(objMol, out blIsChiral);
strInchiKey = objMol.toFormat("inchi:key");
strInchiKey = Validations.GetInchiKeyFromInchiString(strInchiKey);
intRecIndx++;
if ((strInchiKey == strqryMolInchi) && (intRecIndx != recindex))
{
blStatus = true;
mol_out = objMol;
return(blStatus);
}
}
molImp.close();
molInStream.close();
}
catch (Exception ex)
{
ErrorHandling_NTS.WriteErrorLog(ex.ToString());
}
mol_out = null;
return(blStatus);
}
public static int GetDuplicateRecordsCount(string filename, out int totalreccnt)
{
int intDupRecCnt = 0;
int intTotalRecCnt = 0;
try
{
MolInputStream molInStream = new MolInputStream(new FileInputStream(filename));
MolImporter molImp = new MolImporter(molInStream);
Molecule objMol = new Molecule();
bool blIsChiral = false;
string strInchiKey = "";
ArrayList molInchiList = new ArrayList();
while (molImp.read(objMol))
{
objMol = StandardizeMolecule(objMol, out blIsChiral);
strInchiKey = objMol.toFormat("inchi:key");
strInchiKey = Validations.GetInchiKeyFromInchiString(strInchiKey);
if (!molInchiList.Contains(strInchiKey))
{
molInchiList.Add(strInchiKey);
}
else
{
intDupRecCnt++;
}
intTotalRecCnt++;
}
molImp.close();
molInStream.close();
}
catch (Exception ex)
{
ErrorHandling_NTS.WriteErrorLog(ex.ToString());
}
totalreccnt = intTotalRecCnt;
return(intDupRecCnt);
}
public static DataTable GetDuplicateRecords(string filename, string qrymolstring, out int totalrecs_out)
{
DataTable dtDupRecs = null;
int totalRecCnt = 0;
try
{
dtDupRecs = CreateTANDetailsTable();
dtDupRecs.Columns.Add("OrigRecIndex", typeof(Int32));
bool blIsChiral = false;
string InchiKey_Qry = "";
string InchiKey_Trgt = "";
MolHandler mHandler = new MolHandler(qrymolstring);
Molecule qryMol = mHandler.getMolecule();
StandardizeMolecule(qryMol, out blIsChiral);
InchiKey_Qry = qryMol.toFormat("inchi:key");
InchiKey_Qry = Validations.GetInchiKeyFromInchiString(InchiKey_Qry);
MolInputStream molInStream = new MolInputStream(new FileInputStream(filename));
MolImporter molImp = new MolImporter(molInStream);
Molecule objMol = new Molecule();
DataRow dtRow = null;
while (molImp.read(objMol))
{
objMol = StandardizeMolecule(objMol, out blIsChiral);
InchiKey_Trgt = objMol.toFormat("inchi:key");
InchiKey_Trgt = Validations.GetInchiKeyFromInchiString(InchiKey_Trgt);
if (InchiKey_Qry == InchiKey_Trgt)
{
dtRow = dtDupRecs.NewRow();
//Mol Structure
dtRow["Structure"] = objMol.toFormat("mol");
//Mol Weight
dtRow["MolWeight"] = objMol.getMass().ToString();
//Mol Formula
dtRow["MolFormula"] = objMol.getFormula();
//Page No
dtRow["PageNumber"] = objMol.getProperty("Page Number").Trim();
//Page Label
dtRow["PageLabel"] = objMol.getProperty("Page Label").Trim();
//Example Number
dtRow["ExampleNumber"] = objMol.getProperty("Example Number").Trim();
//IUPAC Name
dtRow["IupacName"] = objMol.getProperty("IUPAC Name").Trim();
//en name
dtRow["EnName"] = objMol.getProperty("en name").Trim();
//Is Chiral
if (objMol.isAbsStereo())
{
dtRow["IsChiral"] = "True";
}
else
{
dtRow["IsChiral"] = "False";
}
dtRow["OrigRecIndex"] = totalRecCnt;
dtDupRecs.Rows.Add(dtRow);
}
totalRecCnt++;
}
molImp.close();
molInStream.close();
totalrecs_out = totalRecCnt;
return(dtDupRecs);
}
catch (Exception ex)
{
ErrorHandling_NTS.WriteErrorLog(ex.ToString());
}
totalrecs_out = totalRecCnt;
return(dtDupRecs);
}