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Store serialized OpenMM Topology objects in NetCDF store files

See original GitHub issue

It would be helpful for generating visualizations and trajectories to store the OpenMM Topology objects corresponding to each phase as serialized objects in the NetCDF store files.

Issue Analytics

State:
Created 8 years ago
Comments:6 (6 by maintainers)

Top GitHub Comments

1reaction

jchoderacommented, Jun 29, 2016

That sounds like it will work for now!

0reactions

andrrizzicommented, Jul 17, 2016

As far as I can tell, Topology objects cannot be serialized like Systems. I’m thinking about serializing the mdtraj topology converted to pandas dataframe because it sounds more stable that just pickling the Topology object. Better solutions?

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