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Backend option in Compound.save()

Open rsdefever opened this issue 4 years ago • 3 comments

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.

rsdefever avatar Aug 25 '20 20:08 rsdefever

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

umesh-timalsina avatar Aug 25 '20 21:08 umesh-timalsina

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

daico007 avatar Aug 25 '20 21:08 daico007

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.

CalCraven avatar Aug 10 '22 22:08 CalCraven