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Faster an simpler LargestChainDescriptor. #195

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merged 3 commits into from Feb 12, 2016

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johnmay
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@johnmay johnmay commented Feb 11, 2016

Cleaned up the code with several optimisation - IMO now a lot simpler.

Something confusing was why it bothered with aromaticity... all aromatics must be in rings therefore we only need to check the ring status.

The patch results in a test failure but I think it's correct now: CC=CC(C)=O longest path is 5 (new) or 6 (old)?

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johnmay commented Feb 11, 2016

Review needed before patch, once acceptable let me know I'll update the documentation and the failing test.

@rajarshi
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Looks good to me - 5 is the correct value I think.

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johnmay commented Feb 11, 2016

Okay finalized patch.

@egonw
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egonw commented Feb 12, 2016

It looks good to me, but clearly some functionality it lost that needed the aromaticity... anyone knows why that was there and/or how that was used?

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egonw commented Feb 12, 2016

OK, I got my answer... it largest chain can only include non-alipahtic, non-ring atoms... there are tests for that, so I'll run the tests with the new code and if OK...

@egonw egonw merged commit ef8f4f6 into master Feb 12, 2016
@johnmay johnmay deleted the patch/largestchaindescriptorcleanup branch June 5, 2016 17:23
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3 participants