User Tools

Site Tools


Bulk exact search

The “Bulk exact search” is basically equivalent to “Exact search” for multiple queries.

When to use

It can be very useful for ordering a set of ligands in one step. Virtual screening hit lists with mcule IDs, InChI or SMILES strings are typical queries for the Bulk exact search filter.

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 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.


Query format

Format of the query molecules, available options are: SDF, InChI, SMILES, InChIKey and mcule ID.

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 here.


Molecules from the input collection that satisfy the search criteria

bulkexactsearch.txt · Last modified: 2012/10/12 18:56 by rkiss