/// <summary>
/// Adds a chemical structure to the index.
/// </summary>
/// <param name="chemicalStructure">The chemical structure to add to the index.</param>
public void AddChemicalStructure(ChemicalStructure chemicalStructure)
{
// Create a new Lucene document for the chemical structure.
Document doc = new Document();
// Add stored fields for the chemical structure name and molfile; this will
// allow us to retrieve them later.
doc.Add(new Field(FIELD_NAME, chemicalStructure.Name, Field.Store.YES, Field.Index.NO));
doc.Add(new Field(FIELD_MOLFILE, chemicalStructure.MolfileContents, Field.Store.YES, Field.Index.NO));
// Add searchable fields for exact key and similarity/substructure fingerprints.
doc.Add(new Field(FIELD_EXACTKEY, chemicalStructure.GetUniqueKey(), Field.Store.NO, Field.Index.NOT_ANALYZED));
foreach (int fingerprintPosition in chemicalStructure.GetSimilarityFingerprintPositions())
{
doc.Add(new Field(FIELD_FINGERPRINT_POSITION_SIMILARITY, fingerprintPosition.ToString(), Field.Store.NO, Field.Index.NOT_ANALYZED));
}
foreach (int fingerprintPosition in chemicalStructure.GetSubstructureFingerprintPositions())
{
doc.Add(new Field(FIELD_FINGERPRINT_POSITION_SUBSTRUCTURE, fingerprintPosition.ToString(), Field.Store.NO, Field.Index.NOT_ANALYZED));
}
// Add the document to the index.
this.IndexWriter.AddDocument(doc);
}
private Query CreateLuceneQuery(ChemicalStructure queryStructure, SearchType searchType)
{
BooleanQuery query = new BooleanQuery();
switch (searchType)
{
// For exact searches, the search results MUST match the exact key.
case SearchType.Exact:
query.Add(new TermQuery(new Term(ChemicalStructureIndexer.FIELD_EXACTKEY, queryStructure.GetUniqueKey())), Occur.MUST);
break;
// For similarity searches, the search results SHOULD contain the query similarity fingerprint positions.
case SearchType.Similarity:
foreach (int fingerprintPosition in queryStructure.GetSimilarityFingerprintPositions())
{
query.Add(new TermQuery(new Term(ChemicalStructureIndexer.FIELD_FINGERPRINT_POSITION_SIMILARITY, fingerprintPosition.ToString())), Occur.SHOULD);
}
break;
// For substructure searches, the search results MUST contain ALL of the query substructure fingerprint positions.
case SearchType.Substructure:
foreach (int fingerprintPosition in queryStructure.GetSubstructureFingerprintPositions())
{
query.Add(new TermQuery(new Term(ChemicalStructureIndexer.FIELD_FINGERPRINT_POSITION_SUBSTRUCTURE, fingerprintPosition.ToString())), Occur.MUST);
}
break;
}
return(query);
}