BioJulia / BioStructures.jl

A Julia package to read, write and manipulate macromolecular structures
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biojulep: iterators or fold for structures #57

Open timholy opened 3 weeks ago

timholy commented 3 weeks ago

This package has utilities like collectresidues and collectatoms. Because this allocates storage, it might be of interest to implement an alternative. I see two main options:

I have less personal experience with the latter, so left to my own devices I'd probably be tempted to implement the iterator version. But collectresidues/collectatoms are currently probably special cases of foldxl so generalizing them would be perfectly viable too.

jgreener64 commented 3 weeks ago

Sounds like a good idea, and I am also more familiar with the iterator interface.