TLDR:arthorbatch: Difference between revisions
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'''Run substructure or SMARTS pattern searches using Arthor in batch mode.''' | |||
= how to use = | = how to use = | ||
Latest revision as of 05:26, 9 August 2022
Run substructure or SMARTS pattern searches using Arthor in batch mode.
how to use
Enter the SMILES or SMARTS string in the query_string.txt field. We support both SMILES and SMARTS. We only support searching for one molecule at a time.
Select the database you wish to search. Current options are ZINC20 and ZINC-22.
Specify the maximum number of molecules you want to receive. Default is 50,000. Asking for more molecules can take more time!
Write a memo to yourself about what you are doing.
Click GO!
Results
When the query is finished, you will receive an email to reconnect and view the files. The results may be downloaded.
Notes
If you require fewer than 100,000 molecules, you probably do not need to use this service. Use the interactive service arthor.docking.org instead. This service is specifically for queries that return a large number of molecules OR at very complex (slow) to execute. Some SMARTS queries can be very slow even if only a few molecules are matched.