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The “Bulk exact search” is basically equivalent to “Exact search” for multiple queries.
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.
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.
Query type - Type of the query molecules, available options are: SDF(link), InChI(link), SMILES(link), mcule ID, InChIKey(link).
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”.
More options are available under by clicking on “Show advanced options”. More details about these options can be found here (link to Exact Search).
- molecules from the input collection that satisfy the search criteria