void IDisposable.Dispose()
{
if (reader != null)
{
reader.Dispose();
}
}
/// <summary>
/// Returns a depiction of the chemical structure as a bitmap.
/// </summary>
/// <param name="width">The desired width in pixels.</param>
/// <param name="height">The desired height in pixels.</param>
/// <returns>The bitmap depicting the chemical structure.</returns>
public Bitmap ToBitmap(int width, int height)
{
Bitmap bitmap = null;
try
{
using (Indigo indigo = new Indigo())
{
IndigoRenderer indigoRenderer = new IndigoRenderer(indigo);
indigo.setOption("render-coloring", true);
indigo.setOption("render-image-size", width, height);
indigo.setOption("render-label-mode", "hetero");
indigo.setOption("render-margins", 10, 10);
indigo.setOption("render-output-format", "png");
indigo.setOption("render-relative-thickness", 1.6f);
IndigoObject structure = CreateIndigoStructure(indigo);
structure.dearomatize();
structure.layout();
bitmap = indigoRenderer.renderToBitmap(structure);
structure.Dispose();
}
}
catch
{
bitmap = Properties.Resources.Error;
}
return(bitmap);
}
/// <summary>
/// Returns a unique key for the chemical structure.
/// </summary>
/// <returns>A canonical Smiles string representing the unique key for the chemical structure.</returns>
public string GetUniqueKey()
{
string uniqueKey = String.Empty;
using (Indigo indigo = new Indigo())
{
IndigoObject structure = CreateIndigoStructure(indigo);
uniqueKey = structure.canonicalSmiles();
structure.Dispose();
}
return(uniqueKey);
}
/// <summary>
/// Returns whether the chemical structure contains a specified substructure.
/// </summary>
/// <param name="substructureQuery">The specified substructure to search for.</param>
/// <returns>True if this chemical structure contains the specified substructure.</returns>
public bool HasSubstructure(ChemicalStructure substructureQuery)
{
bool hasSubstructure = false;
using (Indigo indigo = new Indigo())
{
// Load inputs.
IndigoObject structure = CreateIndigoStructure(indigo);
IndigoObject substructure = indigo.loadQueryMolecule(substructureQuery.MolfileContents);
// Perform the match.
IndigoObject substructureMatcher = indigo.substructureMatcher(structure);
hasSubstructure = (substructureMatcher.match(substructure) != null);
// Dispose.
structure.Dispose();
substructure.Dispose();
substructureMatcher.Dispose();
}
return(hasSubstructure);
}
private List <int> GetFingerprintPositions(string type)
{
List <int> fingerprintPositions = new List <int>();
using (Indigo indigo = new Indigo())
{
// Get the fingerprint as a byte array; this array is fixed length.
IndigoObject structure = CreateIndigoStructure(indigo);
byte[] fingerprint = structure.fingerprint(type).toBuffer();
structure.Dispose();
// Loop through the array and record the identified fingerprint positions.
for (int i = 0; i < fingerprint.Length; i++)
{
if (Convert.ToBoolean(fingerprint[i]))
{
fingerprintPositions.Add(i);
}
}
}
return(fingerprintPositions);
}