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UCLOrengoGroup / cath-tools

Protein structure comparison tools such as SSAP and SNAP
http://cath-tools.readthedocs.io
GNU General Public License v3.0
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Fail (or at least warn) if obliterating the chain-codes of a multi-chain structure #69

Closed tonyelewis closed 6 years ago

tonyelewis commented 6 years ago

Following on from #68...

The --sup-to-pdb-file and --sup-to-stdout options obliterate the chain codes of the input structures. This made a lot of sense when we only processed single-chain structures. But it's pretty messy if processing a multi-chain structure. In that context, the code should at least warn, but probably barf (with refs to other options - --sup-to-pdb-files).

tonyelewis commented 6 years ago

I've gone for warning rather than barfing for now. In part because I'm concerned about the affect barfing could potentially have on Genome3D superpositions.