smartsquery
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smartsquery [2012/10/13 17:49] – [Results] sanmark | smartsquery [2013/10/10 16:06] (current) – flack | ||
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====== SMARTS query filter ====== | ====== SMARTS query filter ====== | ||
+ | {{: | ||
- | The SMARTS language | + | The [[http:// |
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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- | SMARTS query filter is a powerful and flexible tool to perform complex structural queries impossible to describe with a simple Substructure search | + | SMARTS query filter is a powerful and flexible tool to perform complex structural queries impossible to describe with a simple |
- | Things become more interesting if you consider the batch functionalities. Using proper lists of SMARTS queries you can effectively eliminate problematic (non-druglike, | + | Things become more interesting if you consider the batch functionalities. Using proper lists of SMARTS queries you can effectively eliminate problematic (non-druglike, |
===== How to use ===== | ===== How to use ===== | ||
- | To create a SMARTS query, you can either go through the Daylight documentation | + | To create a SMARTS query, you can either go through the [[http:// |
==== Options ==== | ==== Options ==== | ||
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INCLUDE molecules matching ANY of the SMARTS queries (default) | INCLUDE molecules matching ANY of the SMARTS queries (default) | ||
+ | |||
INCLUDE molecules matching ALL of the SMARTS queries | INCLUDE molecules matching ALL of the SMARTS queries | ||
+ | |||
EXCLUDE molecules matching ANY of the SMARTS queries | EXCLUDE molecules matching ANY of the SMARTS queries | ||
+ | |||
EXCLUDE molecules matching ALL of the SMARTS queries | EXCLUDE molecules matching ALL of the SMARTS queries | ||
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===== Limits ===== | ===== Limits ===== | ||
- | SMARTS filter available in the Free package | + | SMARTS filter available in the [[freepackage|Free package]] has the following limitations: |
- max 5 queries per filter | - max 5 queries per filter | ||
- max 1 filter per workflow | - max 1 filter per workflow | ||
- | To get access to unlimited SMARTS query filter, subscribe to our Library Design | + | To get access to unlimited SMARTS query filter, |
===== SMARTS language limitations ===== | ===== SMARTS language limitations ===== | ||
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===== Further information ===== | ===== Further information ===== | ||
- | If you would like to get further information on SMARTS format, visit the following web pages by Daylight (developer of the SMARTS language) 6): | + | If you would like to get further information on SMARTS format, visit the following web pages by [[http:// |
- | + | ||
- | SMARTS - A language describing molecular patterns | + | |
- | SMARTS | + | [[http:// |
- | SMARTS | + | [[http:// |
- | Additional information about the Indigo 7) implementation of SMARTS: | + | [[http:// |
- | Indigo | + | [[http:// |
- | Difference between SMILES | + | [[http:// |
- | 1) , 4) http:// | + | [[http:// |
- | 2) , 7) http:// | + | |
- | 3) http:// | + | |
- | 5) http:// | + | |
- | 6) http:// | + |
smartsquery.1350150583.txt.gz · Last modified: 2012/10/13 17:49 by sanmark