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Backend option in Compound.save() #789

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rsdefever opened this issue Aug 25, 2020 · 3 comments
Open

Backend option in Compound.save() #789

rsdefever opened this issue Aug 25, 2020 · 3 comments

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@rsdefever
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Describe the behavior you would like added to mBuild
All the user the option to specify the backend for saving files.

Describe the solution you'd like
Add a backend option to Compound.save in analogy to the mbuild.load function.

@umesh-timalsina
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I think the save function tries to use various backends based on file extension right?

@daico007
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@umesh-timalsina That should be the case now. I think the backend keyword may be helpful for selecting between parmed writer vs mdtraj writer?

@CalCraven
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Do we have a from_traj conversion? If so, you could just directly load into mdtraj and then convert to mBuild. But this is an easy addition to the loader as well.

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