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bulkexactsearch [2012/10/11 22:11] – created rkissbulkexactsearch [2012/10/12 18:43] – rkiss
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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 type === 
 + 
 +Type of the query molecules, available 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.
  
 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 file, click on “or select a file”. 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 file, click on “or select a file”.
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 - molecules from the input collection that satisfy the search criteria - molecules from the input collection that satisfy the search criteria
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bulkexactsearch.txt · Last modified: 2012/10/12 18:56 by rkiss