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Molecular dynamics by NMR data analysis

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Commit [r8528] Maximize Restore History

Fixes for the Scientific python MolContainer usage.

Now all molecules are stored in the MolContainer object to allow for the to_xml() method, which has
now been added. The MolContainer is no longer a list type. These changes will break things!

Authored by: bugman 2009-01-19

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Molecular dynamics by NMR data analysis

Commit [r8528] Maximize Restore History

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