Related Issues (19)
- Saving Structures + filtering
- Creating Exceptions structure + stiochemetry exception
- dictionary ascending number and chain as key and chain class as value
- dictionary 2 with name of chain like the other dictionary as key and as value the "possible superimpositions" (same chains)
- from dict 2 to stoichiometry
- filter out heteroatoms
- Documentation of functions in utils
- Macrocomplex reconstruction - think and implement
- GUI
- Theory Background
- Testing
- Plots
- Extras: add possibility to use s3 buckets
- Make it a working package
- Extra: parallel computing
- Extra: benchmark
- are_clashing(chain, chain, contact_distance = 1.5)
- superimpose(chains, chains): chain
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