Workflows

Reaction Enumeration Workflow (1)

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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.

Created: 2008-11-22

Credits: Thomasku

Attributions: Reaction Enumeration Workflow

Reaction Enumeration Workflow (1)

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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.

Created: 2008-11-21

Credits: Thomasku

Analyse the Atom Typing Result (1)

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This workflow is used to analyse the result of the atom typing workflow. It creates a pdf document contains a diagram to visualise the outcome from the atom typing test to detect the for the cdk unknown atom types.

Created: 2008-11-06

Credits: Thomasku