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ReliaSolve / Molprobity2

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Flipkin script should handle 2-character chainIDs #40

Closed russell-taylor closed 1 year ago

russell-taylor commented 3 years ago

Comments from Jane while debugging a hung MolProbity run:

It seems very likely that Mike's script for generating flipkins is flaking out on 2-character chainIDs. Can you tell if it actually did the flips OK and it was just the flipkins that failed?

Maybe we should add a test for 2-character chainIDs (and perhaps for upper-vs-lowercase chainIDs) on input, and either provide a way to disambiguate them internally, or (temporarily) turn off flipkin generation for cases that would cause problems.

russell-taylor commented 1 year ago

Reduce2 has built in support for Flipkins and should handle all chainIDs.