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Create OpenBabelConverter to convert MDAnalysis Universe/AtomGroup to OpenBabel OBMol #22

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lunamorrow opened this issue Oct 31, 2024 · 0 comments
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@lunamorrow
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The OpenBabelConverter will take an MDAnalysis AtomGroup (selected from a Universe) and correctly convert it to an OpenBabel OBMol. This will require conversion of both atom attributes and coordinates. Mapping between OpenBabel and MDAnalysis attributes has already been completed during the process of #12 and #16, which will significantly speed up the development of this class.

For more information and suggested implementation please see GSoC Project.

@lunamorrow lunamorrow self-assigned this Oct 31, 2024
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