Josh
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Historically, obtaining chemical structure searching capability involved purchasing an expensive, proprietary data cartridge plug-in for a relational database. Today, however, chemical structure searching can be implemented easily using only .NET and open source technologies. Indigo ([ Ссылка ]...), an open source computational chemistry library with a .NET API, can be used to generate exact, similarity, and substructure fingerprints for chemical structures. These fingerprints comprise a standardized collection of identified features within a molecule. The fingerprints can then be indexed using Lucene.NET ([ Ссылка ]), an open source document search library, which achieves significant searching performance through use of an inverted index. By converting the chemical structure fingerprint byte array to text-based Lucene documents, one can query a chemical structure collection on the basis of exact, similarity, or substructure matching, and receive rapid results with scientifically-relevant scoring.
