Workflow Nodes

Galaxy tool where the user inputs a compound name and an InChI string to construct a CSV file that can be used as the source input file for RetroPath2.0. "Source" refers to the target compound desired to be synthesised.

This tool uses the MIRIAM cross-references as well as in-house annotations that contain chemical structure descriptions (InChI, InChIkey, and SMILES) to identify similar chemical species and reactions. Thereafter, the divergent chemical species and reactions are inserted into the target SBML model. The tool can take as input a single source SBML or a collection of source SBML in a TAR format, but must have have a single target SBML file. Typical use case of this tool would be to insert a heterologous
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