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Salt overlapping bond #26

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baoilleach opened this issue Oct 16, 2020 · 6 comments · Fixed by cdk/cdk#835
Open

Salt overlapping bond #26

baoilleach opened this issue Oct 16, 2020 · 6 comments · Fixed by cdk/cdk#835
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@baoilleach
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Salt placement is usually great but I came across the following where the Br- overlaps a bond.

C=C(C[N+](C)(C)C)OC(=O).[Br-]

png

@johnmay
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johnmay commented Oct 17, 2020

Thanks very hard to think of a simple fix but will have a think. Basically the way it works is adds in a "longer" bond that isn't shown.

@johnmay
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johnmay commented Oct 17, 2020

Oh actually perhaps for nonterminal X>3 I should just put it near the closest terminal bond.

@egonw
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egonw commented Oct 17, 2020

OT: btw, is the OHC abbreviation common?

@johnmay
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johnmay commented Oct 18, 2020

Yes it's reverse CHO... Things do get confusing though - RDKit recently added abbreviations and had some confusion examples where they used half forward, half backwards "CH3(O)NH-" (i think) - this makes it look like the O is connected to the first Carbon. We would make that "H3C(O)HN-" which matches ChemDraw and is the most logical way to do it - otherwise it gets very messy. For RDKit's way it would be valid if you wrote "CH3NH(O)-" but then it gets hard to join on to the Nitrogen since it's no longer at the end of the formula CH3NHO- would make it look like it joins on the O.

Here is a screenshot from ChemDraw - I drew the top and rotated it 180.

image

@johnmay
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johnmay commented Feb 12, 2022

Reopen - don't think it's fixed yet

@johnmay
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johnmay commented Feb 12, 2022

I linked the wrong issue :-)

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3 participants