Add clustering of chains into complexes

samirelanduk / atomium

Python macromolecular parsing (with .pdb/.cif/.mmtf parsing and production)

https://atomium.bio

MIT License

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Add clustering of chains into complexes #8

Closed samirelanduk closed 6 years ago

samirelanduk commented 6 years ago

Description of Feature

PDB files contain COMPND records, detailing the names of complexes and the chains that make them up. These should be parsed to add complexes to models.

Proposed Example Code

>>> model.complexes()
set(<Complex 1>, <Complex 2>)
>>> model.complex("1").chains()
set(<Chain A>, <Chain B>)