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fix a thread-safety bug in the UFF parameter loading #4553

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merged 1 commit into from
Sep 29, 2021

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greglandrum
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The way we were using the singleton here was, I think, not particularly threadsafe. This might have been leading to a Heisenbug in the KNIME nodes.

The changes here outsource worrying about thread-safe initialization to boost::flyweight (yay!).

I didn't add any new tests because we're already doing current multi-threaded UFF and conformer generation (this also uses UFF parameters) tests. Those weren't showing any problem and I didn't manage to come up with anything that would reproducibly show the problem.

@greglandrum greglandrum added this to the 2021_09_1 milestone Sep 24, 2021
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@ptosco : this one is pretty short, would you mind reviewing it?

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LGTM.

@greglandrum greglandrum merged commit 157df3c into rdkit:master Sep 29, 2021
@greglandrum greglandrum deleted the fix/uff_thread_safety branch September 29, 2021 07:31
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