veyepar: Chemical structure searching using Lucene.NET and Indigo

Author(s):	Josh
Location	Main Stage
Date	apr Tue 14	Days Raw Files
Start	11:50	First Raw Start	11:25
Duration	00:30:00	Offset	0:24:37
End	12:20	Last Raw End	12:20
Chapters	00:00
Total cuts_time	22 min.

http://lanyrd.com/2015/dotnetfringe/sdkwfb/
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assets release.pdf Chemical_structure_searching_using_LuceneNET_and_Indigo.json
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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 (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.

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