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bulkexactsearch [2012/10/12 00:11]
rkiss created
bulkexactsearch [2012/10/12 20:56] (current)
rkiss [Results]
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-It can be very useful for ordering a set of ligands in one step. Virtual screening hit lists with mcule IDs or SMILES strings are typical queries for the Bulk exact search filter.+It can be very useful for ordering a set of ligands in one step. Virtual screening hit lists with mcule IDs, [[http://​www.inchi-trust.org/​inchi|InChI]] ​or [[http://​www.daylight.com/​dayhtml/​doc/​theory/​theory.smiles.html|SMILES]] strings are typical queries for the Bulk exact search filter.
  
 ===== How to use ===== ===== How to use =====
  
  
-You can choose from different query types (mcule ID, SMILES, etc.) and either paste or upload your queries. Note that different query types might store different level of information about your query molecules. Searching for mcule IDs is the most straightforward and effective way to retrieve a set of molecules from the mcule database. For example, if you have downloaded the Purchasable compounds collection of the mcule database in SDF,  and you want to come back for ordering ​some compounds, it is suggested that you paste mcule IDs instead of SDF entries. Note that mcule IDs are always included in exported SDF as a separate SDF field.+You can choose from different query types (mcule ID, [[http://​www.daylight.com/​dayhtml/​doc/​theory/​theory.smiles.html|SMILES]], etc.) and either paste or upload your queries. Note that different query types might store different level of information about your query molecules. Searching for mcule IDs is the most straightforward and effective way to retrieve a set of molecules from the mcule database. For example, if you have downloaded the [[purchasable|Purchasable compounds collection]] of the mcule database in [[http://​accelrys.com/​products/​informatics/​cheminformatics/​ctfile-formats/​no-fee.php|SDF]], and you want to come back for [[delivery|purchasing ​some compounds]], it is suggested that you paste mcule IDs instead of SDF entries. Note that mcule IDs are always included in exported SDF as a separate SDF field.
  
 ===== Options ===== ===== Options =====
  
  
-Query type - Type of the query molecules, available options are: SDF(link), InChI(link),​ SMILES(link),​ mcule ID, InChIKey(link).+=== Query format ===
  
-Queries can either be entered into the input box (under “Paste your queries here, ...”)or uploaded as a file (click on “Manage files”)To select a previously uploaded fileclick on “or select a file”.+Format of the query moleculesavailable options are: [[http://​accelrys.com/​products/​informatics/​cheminformatics/​ctfile-formats/​no-fee.php|SDF]], [[http://​www.inchi-trust.org/​inchi|InChI]][[http://​www.daylight.com/​dayhtml/​doc/​theory/​theory.smiles.html|SMILES]][[http://​www.inchi-trust.org/​inchi|InChIKey]] and mcule ID.
  
-More options are available ​under by clicking on Show advanced options. More details about these options can be found here (link to Exact Search).+Queries can either be entered ​under **Paste text** tab, or imported from a file under **“Upload or select file”** tab.
  
 +More options are available under by clicking on **“Show advanced options”**. More details about these options can be found [[exactsearch|here]].
 ===== Results ===== ===== Results =====
  
-- molecules ​from the input collection that satisfy the search criteria +Molecules ​from the input collection that satisfy the search criteria
bulkexactsearch.1349993478.txt.gz · Last modified: 2012/10/12 00:11 by rkiss