Reaction Enumeration Workflow

Created: 2008-11-22 16:55:34

This workflow performs a reaction enumeration. Therefore it loads a generic reaction rxn file and two educt lists. This SD-Files contains molecules for the enumeration. The products of the enumerated reaction are stored as Mol Files and a PDF will be created which contains the product molecules.

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  • Thursday 04 December 2008 09:49:56 (UTC)

    Hi Thomas,

    Would it be possible to upload a example reaction file? I've tried several but they seem to fail. 

    Thanks,

     

    Peter

     

     




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