Tuesday 14th April, 2015
11:50am to 12:20pm
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 (http://www.itcwin.com/opensource...), 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 (http://lucenenet.apache.org), 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.
Software entrepreneur and family man. Automotive, basketball, technology, and cat enthusiast.
Sign in to add slides, notes or videos to this session