public bool ExecuteSearch(string queryString, SearchType searchType, IDictionary<string, object> options)
{
try
{
_searchCancelled = false;
_errorState = false;
_frmProgress = new frmProgress();
_frmProgress.FormClosed += new FormClosedEventHandler(_frmProgress_FormClosed);
if (options == null)
options = new Dictionary<string, object>();
#region set common search options
// setup search options
var commonSearchOptions = new CommonSearchOptions();
// Complexity
if (options.ContainsKey("Complexity"))
{
switch (options["Complexity"].ToString())
{
case ("Any"):
{
commonSearchOptions.Complexity = EComplexity.Any;
break;
}
case ("Multi"):
{
commonSearchOptions.Complexity = EComplexity.Multi;
break;
}
case ("Single"):
{
commonSearchOptions.Complexity = EComplexity.Single;
break;
}
default:
{
commonSearchOptions.Complexity = EComplexity.Any;
break;
}
}
}
// Isotopic
if (options.ContainsKey("Isotopic"))
{
switch (options["Isotopic"].ToString())
{
case ("Any"):
{
commonSearchOptions.Isotopic = EIsotopic.Any;
break;
}
case ("Labeled"):
{
commonSearchOptions.Isotopic = EIsotopic.Labeled;
break;
}
case ("NotLabeled"):
{
commonSearchOptions.Isotopic = EIsotopic.NotLabeled;
break;
}
default:
{
commonSearchOptions.Isotopic = EIsotopic.Any;
break;
}
}
}
var hasPatents = false;
if (options.ContainsKey("HasPatents"))
hasPatents = Convert.ToBoolean(options["HasPatents"]);
commonSearchOptions.HasPatents = hasPatents;
var hasSpectra = false;
if (options.ContainsKey("HasSpectra"))
hasSpectra = Convert.ToBoolean(options["HasSpectra"]);
commonSearchOptions.HasSpectra = hasSpectra;
#endregion
#region run search
switch (searchType)
{
case (SearchType.Elements):
{
var includeAll = false;
if (options.ContainsKey("IncludeAll"))
includeAll = Convert.ToBoolean(options["IncludeAll"]);
String[] includeElements = null;
if (options.ContainsKey("IncludeElements"))
includeElements = options["IncludeElements"].ToString().Replace(",", "|").Replace(";", "|").Replace(" ", "").Split("|".ToCharArray());
String[] excludeElements = null;
if (options.ContainsKey("ExcludeElements"))
excludeElements = options["ExcludeElements"].ToString().Replace(",", "|").Replace(";", "|").Replace(" ", "").Split("|".ToCharArray());
var searchOptions = new ElementsSearchOptions
{
IncludeAll = includeAll,
IncludeElements = includeElements,
ExcludeElements = excludeElements
};
_cs.ElementsSearchAsync(searchOptions, commonSearchOptions, _token);
_frmProgress.ShowDialog(_owner);
break;
}
case (SearchType.IntrinsicProperty):
{
var searchOptions = new IntrinsicPropertiesSearchOptions();
if (options.ContainsKey("EmpiricalFormula") && !String.IsNullOrEmpty(options["EmpiricalFormula"].ToString()))
{
searchOptions.EmpiricalFormula = options["EmpiricalFormula"].ToString();
}
if (options.ContainsKey("AverageMassMax") && !String.IsNullOrEmpty(options["AverageMassMax"].ToString()))
{
searchOptions.AverageMassMax = Convert.ToDouble(options["AverageMassMax"]);
}
if (options.ContainsKey("AverageMassMin") && !String.IsNullOrEmpty(options["AverageMassMin"].ToString()))
{
searchOptions.AverageMassMin = Convert.ToDouble(options["AverageMassMin"]);
}
if (options.ContainsKey("MolWeightMax") && !String.IsNullOrEmpty(options["MolWeightMax"].ToString()))
{
searchOptions.MolWeightMax = Convert.ToDouble(options["MolWeightMax"]);
}
if (options.ContainsKey("MolWeightMin") && !String.IsNullOrEmpty(options["MolWeightMin"].ToString()))
{
searchOptions.MolWeightMin = Convert.ToDouble(options["MolWeightMin"]);
}
if (options.ContainsKey("MonoisotopicMassMax") && !String.IsNullOrEmpty(options["MonoisotopicMassMax"].ToString()))
{
searchOptions.MonoisotopicMassMax = Convert.ToDouble(options["MonoisotopicMassMax"]);
}
if (options.ContainsKey("MonoisotopicMassMin") && !String.IsNullOrEmpty(options["MonoisotopicMassMin"].ToString()))
{
searchOptions.MonoisotopicMassMin = Convert.ToDouble(options["MonoisotopicMassMin"]);
}
if (options.ContainsKey("NominalMassMax") && !String.IsNullOrEmpty(options["NominalMassMax"].ToString()))
{
searchOptions.NominalMassMax = Convert.ToDouble(options["NominalMassMax"]);
}
if (options.ContainsKey("NominalMassMin") && !String.IsNullOrEmpty(options["NominalMassMin"].ToString()))
{
searchOptions.NominalMassMin = Convert.ToDouble(options["NominalMassMin"]);
}
_cs.IntrinsicPropertiesSearchAsync(searchOptions, commonSearchOptions, _token);
_frmProgress.ShowDialog(_owner);
break;
}
case (SearchType.Lasso):
{
var familyMax = new List<string>();
if (options.ContainsKey("FamilyMax"))
familyMax.AddRange(options["FamilyMax"].ToString().Replace(" ", "").Split(";".ToCharArray()));
var familyMin = "";
if (options.ContainsKey("FamilyMin"))
familyMin = options["FamilyMin"].ToString();
double thresholdMax = 0;
if (options.ContainsKey("ThresholdMax"))
thresholdMax = Convert.ToDouble(options["ThresholdMax"]);
double thresholdMin = 0;
if (options.ContainsKey("ThresholdMin"))
thresholdMin = Convert.ToDouble(options["ThresholdMin"]);
var searchOptions = new LassoSearchOptions
{
FamilyMax = familyMax.ToArray(),
FamilyMin = familyMin,
ThresholdMax = thresholdMax,
ThresholdMin = thresholdMin
};
_cs.LassoSearchAsync(searchOptions, commonSearchOptions, _token);
_frmProgress.ShowDialog(_owner);
break;
}
case (SearchType.PredictedProperty):
{
var searchOptions = new PredictedPropertiesSearchOptions();
if (options.ContainsKey("BoilingPointMax") && !String.IsNullOrEmpty(options["BoilingPointMax"].ToString()))
{
searchOptions.BoilingPointMax = Convert.ToDouble(options["BoilingPointMax"]);
}
if (options.ContainsKey("BoilingPointMin") && !String.IsNullOrEmpty(options["BoilingPointMin"].ToString()))
{
searchOptions.BoilingPointMin = Convert.ToDouble(options["BoilingPointMin"]);
}
if (options.ContainsKey("DensityMax") && !String.IsNullOrEmpty(options["DensityMax"].ToString()))
{
searchOptions.DensityMax = Convert.ToDouble(options["DensityMax"]);
}
if (options.ContainsKey("DensityMin") && !String.IsNullOrEmpty(options["DensityMin"].ToString()))
{
searchOptions.DensityMin = Convert.ToDouble(options["DensityMin"]);
}
if (options.ContainsKey("FlashPointMax") && !String.IsNullOrEmpty(options["FlashPointMax"].ToString()))
{
searchOptions.FlashPointMax = Convert.ToDouble(options["FlashPointMax"]);
}
if (options.ContainsKey("FlashPointMin") && !String.IsNullOrEmpty(options["FlashPointMin"].ToString()))
{
searchOptions.FlashPointMin = Convert.ToDouble(options["FlashPointMin"]);
}
if (options.ContainsKey("FreelyRotatableBondsMax") && !String.IsNullOrEmpty(options["FreelyRotatableBondsMax"].ToString()))
{
searchOptions.FreelyRotatableBondsMax = Convert.ToInt32(options["FreelyRotatableBondsMax"]);
}
if (options.ContainsKey("FreelyRotatableBondsMin") && !String.IsNullOrEmpty(options["FreelyRotatableBondsMin"].ToString()))
{
searchOptions.FreelyRotatableBondsMin = Convert.ToInt32(options["FreelyRotatableBondsMin"]);
}
if (options.ContainsKey("HAcceptorsMax") && !String.IsNullOrEmpty(options["HAcceptorsMax"].ToString()))
{
searchOptions.HAcceptorsMax = Convert.ToInt32(options["HAcceptorsMax"]);
}
if (options.ContainsKey("HAcceptorsMin") && !String.IsNullOrEmpty(options["HAcceptorsMin"].ToString()))
{
searchOptions.HAcceptorsMin = Convert.ToInt32(options["HAcceptorsMin"]);
}
if (options.ContainsKey("HDonorsMax") && !String.IsNullOrEmpty(options["HDonorsMax"].ToString()))
{
searchOptions.HDonorsMax = Convert.ToInt32(options["HDonorsMax"]);
}
if (options.ContainsKey("HDonorsMin") && !String.IsNullOrEmpty(options["HDonorsMin"].ToString()))
{
searchOptions.HDonorsMin = Convert.ToInt32(options["HDonorsMin"]);
}
if (options.ContainsKey("LogD55Max") && !String.IsNullOrEmpty(options["LogD55Max"].ToString()))
{
searchOptions.LogD55Max = Convert.ToDouble(options["LogD55Max"]);
}
if (options.ContainsKey("LogD55Min") && !String.IsNullOrEmpty(options["LogD55Min"].ToString()))
{
searchOptions.LogD55Min = Convert.ToDouble(options["LogD55Min"]);
}
if (options.ContainsKey("LogD74Max") && !String.IsNullOrEmpty(options["LogD74Max"].ToString()))
{
searchOptions.LogD74Max = Convert.ToDouble(options["LogD74Max"]);
}
if (options.ContainsKey("LogD74Min") && !String.IsNullOrEmpty(options["LogD74Min"].ToString()))
{
searchOptions.LogD74Min = Convert.ToDouble(options["LogD74Min"]);
}
if (options.ContainsKey("LogPMax") && !String.IsNullOrEmpty(options["LogPMax"].ToString()))
{
searchOptions.LogPMax = Convert.ToDouble(options["LogPMax"]);
}
if (options.ContainsKey("LogPMin") && !String.IsNullOrEmpty(options["LogPMin"].ToString()))
{
searchOptions.LogPMin = Convert.ToDouble(options["LogPMin"]);
}
if (options.ContainsKey("MolarVolumeMax") && !String.IsNullOrEmpty(options["MolarVolumeMax"].ToString()))
{
searchOptions.MolarVolumeMax = Convert.ToDouble(options["MolarVolumeMax"]);
}
if (options.ContainsKey("MolarVolumeMin") && !String.IsNullOrEmpty(options["MolarVolumeMin"].ToString()))
{
searchOptions.MolarVolumeMin = Convert.ToDouble(options["MolarVolumeMin"]);
}
if (options.ContainsKey("PolarSurfaceAreaMax") && !String.IsNullOrEmpty(options["PolarSurfaceAreaMax"].ToString()))
{
searchOptions.PolarSurfaceAreaMax = Convert.ToDouble(options["PolarSurfaceAreaMax"]);
}
if (options.ContainsKey("PolarSurfaceAreaMin") && !String.IsNullOrEmpty(options["PolarSurfaceAreaMin"].ToString()))
{
searchOptions.PolarSurfaceAreaMin = Convert.ToDouble(options["PolarSurfaceAreaMin"]);
}
if (options.ContainsKey("RefractiveIndexMax") && !String.IsNullOrEmpty(options["RefractiveIndexMax"].ToString()))
{
searchOptions.RefractiveIndexMax = Convert.ToDouble(options["RefractiveIndexMax"]);
}
if (options.ContainsKey("RefractiveIndexMin") && !String.IsNullOrEmpty(options["RefractiveIndexMin"].ToString()))
{
searchOptions.RefractiveIndexMin = Convert.ToDouble(options["RefractiveIndexMin"]);
}
if (options.ContainsKey("RuleOf5Max") && !String.IsNullOrEmpty(options["RuleOf5Max"].ToString()))
{
searchOptions.RuleOf5Max = Convert.ToInt32(options["RuleOf5Max"]);
}
if (options.ContainsKey("RuleOf5Min") && !String.IsNullOrEmpty(options["RuleOf5Min"].ToString()))
{
searchOptions.RuleOf5Min = Convert.ToInt32(options["RuleOf5Min"]);
}
if (options.ContainsKey("SurfaceTensionMax") && !String.IsNullOrEmpty(options["SurfaceTensionMax"].ToString()))
{
searchOptions.SurfaceTensionMax = Convert.ToDouble(options["SurfaceTensionMax"]);
}
if (options.ContainsKey("SurfaceTensionMin") && !String.IsNullOrEmpty(options["SurfaceTensionMin"].ToString()))
{
searchOptions.SurfaceTensionMin = Convert.ToDouble(options["SurfaceTensionMin"]);
}
_cs.PredictedPropertiesSearchAsync(searchOptions, commonSearchOptions, _token);
_frmProgress.ShowDialog(_owner);
break;
}
case (SearchType.Similarity):
{
float threshold = 0;
if (options.ContainsKey("SimilarityThreshold"))
threshold = Convert.ToSingle(options["SimilarityThreshold"]);
var searchOptions = new SimilaritySearchOptions
{
Molecule = queryString,
Threshold = threshold
};
// SimilarityType
if (options.ContainsKey("SimilarityType"))
{
switch (options["SimilarityType"].ToString())
{
case ("Euclidian"):
{
searchOptions.SimilarityType = ESimilarityType.Euclidian;
break;
}
case ("Tanimoto"):
{
searchOptions.SimilarityType = ESimilarityType.Tanimoto;
break;
}
case ("Tversky"):
{
searchOptions.SimilarityType = ESimilarityType.Tversky;
break;
}
default:
{
searchOptions.SimilarityType = ESimilarityType.Tanimoto;
break;
}
}
}
_cs.SimilaritySearchAsync(searchOptions, commonSearchOptions, _token);
_frmProgress.ShowDialog(_owner);
break;
}
case (SearchType.Simple):
{
if (string.IsNullOrEmpty(queryString))
{
var frmSimpleSearch = new frmSimpleSearch();
if (frmSimpleSearch.ShowDialog(_owner) == DialogResult.OK)
{
_cs.SimpleSearchAsync(frmSimpleSearch.txtQuery.Text, _token);
_frmProgress.ShowDialog(_owner);
}
else
{
_owner.Cursor = Cursors.Default;
}
}
else
{
_cs.SimpleSearchAsync(queryString, _token);
_frmProgress.ShowDialog(_owner);
}
break;
}
case (SearchType.ExactStructure):
{
var searchOptions = new ExactStructureSearchOptions
{
Molecule = queryString,
};
// MatchType
if (options.ContainsKey("MatchType"))
{
switch (options["MatchType"].ToString())
{
case ("ExactMatch"):
{
searchOptions.MatchType = EMatchType.ExactMatch;
break;
}
case ("AllIsomers"):
{
searchOptions.MatchType = EMatchType.AllIsomers;
break;
}
case ("AllTautomers"):
{
searchOptions.MatchType = EMatchType.AllTautomers;
break;
}
case ("SameSkeletonExcludingH"):
{
searchOptions.MatchType = EMatchType.SameSkeletonExcludingH;
break;
}
case ("SameSkeletonIncludingH"):
{
searchOptions.MatchType = EMatchType.SameSkeletonIncludingH;
break;
}
default:
{
searchOptions.MatchType = EMatchType.ExactMatch;
break;
}
}
}
_cs.StructureSearchAsync(searchOptions, commonSearchOptions, _token);
_frmProgress.ShowDialog(_owner);
break;
}
case (SearchType.SubStructure):
{
var matchTautomers = false;
if (options.ContainsKey("MatchTautomers"))
matchTautomers = Convert.ToBoolean(options["MatchTautomers"]);
var searchOptions = new SubstructureSearchOptions
{
Molecule = queryString,
MatchTautomers = matchTautomers
};
_cs.SubstructureSearchAsync(searchOptions, commonSearchOptions, _token);
_frmProgress.ShowDialog(_owner);
break;
}
}
#endregion
}
catch (Exception ex)
{
MessageBox.Show(_owner, "Unexpected error: " + ex.Message, Application.ProductName, MessageBoxButtons.OK,
MessageBoxIcon.Error);
return false;
}
return true;
}
/// <remarks/>
public void SimilaritySearchAsync(SimilaritySearchOptions options, CommonSearchOptions commonOptions, string token) {
this.SimilaritySearchAsync(options, commonOptions, token, null);
}
/// <remarks/>
public void SimilaritySearchAsync(SimilaritySearchOptions options, CommonSearchOptions commonOptions, string token, object userState) {
if ((this.SimilaritySearchOperationCompleted == null)) {
this.SimilaritySearchOperationCompleted = new System.Threading.SendOrPostCallback(this.OnSimilaritySearchOperationCompleted);
}
this.InvokeAsync("SimilaritySearch", new object[] {
options,
commonOptions,
token}, this.SimilaritySearchOperationCompleted, userState);
}
public string SimilaritySearch(SimilaritySearchOptions options, CommonSearchOptions commonOptions, string token) {
object[] results = this.Invoke("SimilaritySearch", new object[] {
options,
commonOptions,
token});
return ((string)(results[0]));
}