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Parallelization
See original GitHub issueThis is not an issue, it is more a question/suggestion. Is it possible to parallelize the method run of the class Fingerprint? I was trying to look on the MDanalysis documentation and this is not so straightforward because how MDAnalysis.core.universe.Universe.trajectory is designed. But I also read about PMDanalysis. So, should not be possible to incorporate the parralelization to ProLIF? I think that this feature will really improve the package and the usability.
Issue Analytics
- State:
- Created 2 years ago
- Reactions:1
- Comments:5 (2 by maintainers)
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Something I noticed when trying to create prolif molecules is that the rdkit mol user assigned property ‘map index’ was missing if I used mp.Pool. I imagine this is the case for other user assigned properties, if they exist. I believe this issue arose due to the pickling of the molecule objects when multiprocessing is run. I fixed this by running: Chem.SetDefaultPickleProperties(Chem.PropertyPickleOptions.AllProps) Thought I’d just point this out in case this was something you weren’t aware of!
That doesn’t sound right! Thanks for reporting it, I’ll try to have a look soon