bulkexactsearch
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bulkexactsearch [2012/10/11 22:11] – created rkiss | bulkexactsearch [2012/10/12 18:56] (current) – [Results] 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:// |
===== 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 | + | You can choose from different query types (mcule ID, [[http:// |
===== Options ===== | ===== Options ===== | ||
- | Query type - Type of the query molecules, available options are: SDF(link), InChI(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 file, click on “or select a file”. | + | Format of the query molecules, available options are: [[http:// |
- | More options are available | + | Queries can either be entered |
+ | More options are available under by clicking on **“Show advanced options”**. More details about these options can be found [[exactsearch|here]]. | ||
===== Results ===== | ===== Results ===== | ||
- | - molecules | + | Molecules |
bulkexactsearch.txt · Last modified: 2012/10/12 18:56 by rkiss