private void searchSearch_Click(object sender, EventArgs e)
{
// create a MemorySearch object for structure search
ms = new MemorySearch();
// load database or sdf file
if (searchSdf.Text.EndsWith(".molengine"))
ms.Read(searchSdf.Text);
else if (searchSdf.Text.EndsWith(".sdf"))
ms.AddSdf(searchSdf.Text);
else
{
MessageBox.Show("Unknown file format");
return;
}
// prepare query structure
string smiles = null;
if (searchSmiles.Text != "")
smiles = searchSmiles.Text;
else
{
Molecule m = Molecule.ReadFile(searchQuery.Text);
smiles = m == null ? null : m.SMILES;
}
if (string.IsNullOrEmpty(smiles))
{
MessageBox.Show("No query is read");
return;
}
// search type
double cutoff = 0.6;
MemorySearch.SearchMode mode = MemorySearch.SearchMode.Substructure;
switch (searchType.Text)
{
case "Full-structure":
mode = MemorySearch.SearchMode.FullStructure;
break;
case "Exact":
mode = MemorySearch.SearchMode.ExactFullStructure;
break;
case "Similarity 60%":
mode = MemorySearch.SearchMode.Similarity;
cutoff = 0.6;
break;
case "Similarity 90%":
mode = MemorySearch.SearchMode.Similarity;
cutoff = 0.9;
break;
}
// highlight query structures
ms.Highlighting = Color.Red;
// search ...
searchResults = ms.Search(Molecule.ReadSMILES(smiles), mode, 200, cutoff);
// browse to the first hit
searchIndex = 0;
searchNext_Click(null, EventArgs.Empty);
}