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_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 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 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 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());
}
}
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);
}
