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Fix AtomContainer2.removeAtom(IAtom) #394

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merged 3 commits into from Dec 7, 2017
Merged

Fix AtomContainer2.removeAtom(IAtom) #394

merged 3 commits into from Dec 7, 2017

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kazuyaujihara
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The method can break lonePairs and singleElectrons array.

@johnmay
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johnmay commented Dec 6, 2017

Looks good, just to confirm as the diff makes it hard to see but I miss bracketed the remove right? and use newNumBonds instead of newNumLonePairs etc in the linear filtering?

@kazuyaujihara
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kazuyaujihara commented Dec 6, 2017 •
edited

Yes.
Current implementation checks the array multiple times when molecular has multiple lone pairs or single electrons, but I think it is OK as a typical length of the array is small.

@johnmay johnmay merged commit 1165e56 into cdk:master Dec 7, 2017
@kazuyaujihara kazuyaujihara deleted the patch/removeAtom_IAtom branch December 14, 2017 03:06
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@kazuyaujihara @johnmay