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smartsquery [2012/10/14 07:53] – rkisssmartsquery [2013/10/10 16:06] (current) – flack
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 ====== SMARTS query filter ====== ====== SMARTS query filter ======
  
 +{{:smarts.png?700|}}
  
-The [[http://www.daylight.com/dayhtml/doc/theory/theory.smarts.html|SMARTS]] language is designed to describe substructure patterns in molecules, and to overcome the limitations of simple substructure matching. The SMARTS query filter at [[https://mcule.com|mcule.com]] provides nearly full SMARTS language support, based on the [[http://ggasoftware.com/opensource/indigo|Indigo]] implementation of SMARTS.+The [[http://www.daylight.com/dayhtml/doc/theory/theory.smarts.html|SMARTS]] language is designed to describe substructure patterns in molecules, and to overcome the limitations of simple substructure matching. The SMARTS query filter at [[https://mcule.com/|mcule.com]] provides nearly full SMARTS language support, based on the [[http://ggasoftware.com/opensource/indigo|Indigo]] implementation of SMARTS.
  
 Using the SMARTS query filter you can select or eliminate molecules containing specific SMARTS patterns. The filter allows multiple SMARTS queries. Molecules matching with ALL or ANY of the queries can be either included to or excluded from the result collection. Using the SMARTS query filter you can select or eliminate molecules containing specific SMARTS patterns. The filter allows multiple SMARTS queries. Molecules matching with ALL or ANY of the queries can be either included to or excluded from the result collection.
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-To create a SMARTS query, you can either go through the [[http://www.daylight.com/dayhtml/doc/theory/theory.smarts.html|Daylight documentation]], or use a molecule sketcher supporting the export of the SMARTS format (e.g. MarvinSketch from [[http://www.chemaxon.com/products/marvin/marvinsketch|ChemAxon]]).+To create a SMARTS query, you can either go through the [[http://www.daylight.com/dayhtml/doc/theory/theory.smarts.html|Daylight documentation]], or use a molecule sketcher supporting the export of the SMARTS format (e.g. [[http://www.chemaxon.com/products/marvin/marvinsketch|MarvinSketch from ChemAxon]]).
  
 ==== Options ==== ==== Options ====
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 INCLUDE molecules matching ANY of the SMARTS queries (default) INCLUDE molecules matching ANY of the SMARTS queries (default)
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 INCLUDE molecules matching ALL of the SMARTS queries INCLUDE molecules matching ALL of the SMARTS queries
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 EXCLUDE molecules matching ANY of the SMARTS queries EXCLUDE molecules matching ANY of the SMARTS queries
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 EXCLUDE molecules matching ALL of the SMARTS queries EXCLUDE molecules matching ALL of the SMARTS queries
  
smartsquery.1350201191.txt.gz · Last modified: 2012/10/14 07:53 by rkiss