Iterative loading of molecules from database with aromaticity detection

Created: 2008-11-03 14:28:31

This workflow loads molecules from a database in an iterative manner using the SQL commands LIMIT and OFFSET. After the loading each molecule goes through an atom typing perception before the Hueckel Aromaticity Detector tries to detect the aromaticity. All id of the aromatic molecules will be written wo a text file.

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  • Tuesday 04 November 2008 21:28:31 (UTC)

    I am not sure I understand what this workflow does.

    Can you provide some use case/example?

    It loads all the sequences in a database (which database?), one by one, and then write down the ids of the aromatic ones. Is this correct?




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