Reaction Enumeration Workflows

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This section describes workflows for reaction enumeration.

Reaction Enumeration workflow

This workflow performs a reaction enumeration. Therefore it loads a generic reaction rxn file and two educt lists. The SD files contain the educt lists for the enumeration. The products of the enumerated reaction are stored as RXN files and also a PDF will be created which visualizes the resulting reactions.
Go to MyExperiment

Draft of the Reaction Enumeration workflow.

Compound Library Screen For Reaction Enumeration workflow

This workflow performs a compound library screen for molecules which match the given template reaction. Therefor it loads a RXN file and splits it into its reactants. The compound library is loaded iteratively from a SD file. Afterwards a substructure search is performed and the matching compounds are used for the reaction enumeration. The results are saved in SD files.
Go to MyExperiment

Draft of the Compound Library Screen For Reaction Enumeration workflow.

Configuration annotations:

  • The SD file writers should write out only a single file. So the "One File Per Iteration" checkbox must be unchecked.

Contact

For further questions, feel free to contact us at the CDK-Taverna mailing list:
https://lists.sourceforge.net/lists/listinfo/cdk-taverna

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