Martinize 2 workflow #################### Martinize 2 is the main command line interface entry point for vermouth. It does many interesting things which will be explained here later, and in the end you should end up with a topology for your system. Graph central in atom recognition/identification Pipeline ======== Make bonds ---------- :class:`~vermouth.processors.make_bonds.MakeBonds` Repair graph ------------ :class:`~vermouth.processors.repair_graph.RepairGraph` :class:`~vermouth.processors.canonicalize_modifications.CanonicalizeModifications` Resolution transformation ------------------------- :class:`~vermouth.processors.do_mapping.DoMapping` Apply Links ----------- :class:`~vermouth.processors.do_links.DoLinks` Post processing --------------- :class:`~vermouth.processors.apply_rubber_band.ApplyRubberBand` Important command line options ============================== Martinize2 CLI options