private void chemEditor_ComStructureChanged()
{
try
{
string MolFormula = GetMoleculeFormula(chemEditor.MolfileString);
if (EditChemicalString && !String.IsNullOrEmpty(chemEditor.MolfileString))
{
var inchiKey = MolToInchi.Mol2Inchi(chemEditor.MolfileString);
if (!string.IsNullOrEmpty(inchiKey))
{
var chemical = T.FindByInchiKey(inchiKey);
if (chemical == null)
{
chemical = popupViewModel.TanChemicalVMList.Where(cn => cn.InChiKey != null && cn.Id != popupViewModel.SelectedTanChemicalVM.Id && cn.InChiKey == inchiKey).FirstOrDefault();
}
if (chemical != null)
{
AppInfoBox.ShowInfoMessage(chemical.GetDuplicateChemicalString(inchiKey));
chemEditor.MolfileString = string.Empty;
return;
}
}
}
if (!String.IsNullOrEmpty(chemEditor.MolfileString) && !EditChemicalString)
{
var inchiKey = MolToInchi.Mol2Inchi(chemEditor.MolfileString);
if (!String.IsNullOrEmpty(inchiKey))
{
var chemical = T.FindByInchiKey(inchiKey);
if (chemical == null)
{
chemical = popupViewModel.TanChemicalVMList.Where(cn => cn.InChiKey != null && cn.InChiKey == inchiKey).FirstOrDefault();
}
if (chemical != null)
{
AppInfoBox.ShowInfoMessage(chemical.GetDuplicateChemicalString(inchiKey));
chemEditor.MolfileString = string.Empty;
return;
}
}
popupViewModel.MolString = chemEditor.MolfileString;
popupViewModel.MolFormula = MolFormula;
}
}
catch (Exception ex)
{
Log.This(ex);
}
}
private void Add8000SeriesChemical(object s)
{
try
{
if (!string.IsNullOrEmpty(MolString))
{
if (S8000Metas != null && S8000Metas.Count > 0 && S8000Metas.Where(meta => !meta.ValidClass()).Count() == 0 &&
(!string.IsNullOrEmpty(SubstanceName) || !string.IsNullOrEmpty(CompoundNum) || !string.IsNullOrEmpty(GenericName)))
{
if ((EditingChemicalId == Guid.Empty && !string.IsNullOrEmpty(SubstanceName) && (from cn in TanChemicalVMList where cn.Name.SafeEqualsLower(SubstanceName) select cn).Any()))
{
AppInfoBox.ShowInfoMessage("Substance name Already exist in Chemical Names List");
return;
}
if ((EditingChemicalId == Guid.Empty && !string.IsNullOrEmpty(GenericName) && (from cn in TanChemicalVMList where cn.GenericName.SafeEqualsLower(GenericName) select cn).Any()))
{
AppInfoBox.ShowInfoMessage("GenericName Already exist in Chemical Names List");
return;
}
if ((EditingChemicalId == Guid.Empty && !string.IsNullOrEmpty(CompoundNum) && (from cn in TanChemicalVMList where cn.GenericName.SafeEqualsLower(CompoundNum) select cn).Any()))
{
AppInfoBox.ShowInfoMessage("CompoundNum Already exist in Chemical Names List");
return;
}
var inchiKey = MolToInchi.Mol2Inchi(MolString);
if (!String.IsNullOrEmpty(inchiKey))
{
var chemical = T.FindByInchiKey(inchiKey);
if (chemical != null)
{
AppInfoBox.ShowInfoMessage(chemical.GetDuplicateChemicalString(inchiKey));
return;
}
chemical = TanChemicalVMList.Where(cn => cn.InChiKey != null && cn.InChiKey == inchiKey).FirstOrDefault();
if (chemical != null && EditingChemicalId == Guid.Empty)
{
AppInfoBox.ShowInfoMessage(chemical.GetDuplicateChemicalString(inchiKey));
return;
}
}
var mainViewModel = (App.Current.MainWindow as MainWindow).DataContext as MainVM;
var MetaDataList = new List <TanChemicalMetaData>();
foreach (var item in S8000Metas)
{
var tanChemicalMeta = new TanChemicalMetaData
{
Id = Guid.NewGuid(),
ColumnNo = item.Column,
Figure = item.Figure,
FootNote = item.FootNote,
LineNo = item.Line,
OtherNotes = item.Other,
PageNo = item.Page,
ParaNo = item.Para,
Scheme = item.Scheme,
Sheet = item.Sheet,
TableNo = item.Table
};
MetaDataList.Add(tanChemicalMeta);
}
if (EditingChemicalId != Guid.Empty)
{
var EditedChemical = TanChemicalVMList.Where(i => i.Id == EditingChemicalId).FirstOrDefault();
if (EditedChemical != null)
{
EditedChemical.Name = SubstanceName;
EditedChemical.SearchName = string.IsNullOrEmpty(SubstanceName) ? (string.IsNullOrEmpty(GenericName) ? CompoundNum : GenericName) : SubstanceName;
EditedChemical.ChemicalType = ChemicalType.S8000;
EditedChemical.CompoundNo = CompoundNum;
EditedChemical.GenericName = GenericName;
EditedChemical.StructureType = StructureType.CGM;
EditedChemical.ChemicalmataData = MetaDataList;
EditedChemical.MolString = MolString;
EditedChemical.MolFormula = MolFormula;
EditedChemical.InChiKey = inchiKey;
}
UpdateChemicalName(EditedChemical);
SelectedTanChemicalVM = null;
SelectedTanChemicalVM = EditedChemical;
mainViewModel.TanVM.UpdateUnusedNUMs();
mainViewModel.TanVM.UpdateNumsView();
Clear8000EditArea();
SelectedTabIndex = 0;
}
else
{
var newChemical = new TanChemicalVM
{
Id = Guid.NewGuid(),
Name = SubstanceName,
SearchName = SubstanceName,
ChemicalType = ChemicalType.S8000,
CompoundNo = CompoundNum,
GenericName = GenericName,
StructureType = StructureType.CGM,
ChemicalmataData = MetaDataList,
MolString = MolString,
MolFormula = MolFormula,
InChiKey = inchiKey
};
foreach (var item in MetaDataList)
{
item.TanChemicalId = newChemical.Id;
}
Add8000Chemical(newChemical);
}
EditingChemicalId = Guid.Empty;
}
else
{
AppInfoBox.ShowInfoMessage("New Chemical data missed. To save new chemical SubstanceName/CompoundNum/GenericName and PageNo are mandatory.");
}
}
else
{
AppInfoBox.ShowInfoMessage("Please draw structure to add");
}
}
catch (Exception ex)
{
Log.This(ex);
}
}