Hi,
Are there any examples of disconnected SMILES that have this problem? IIRC,
a canonical code is created for each fragment individually and these are
later sorted to create the entire canonical order. A quick look at the code
confirms this but I'll try to test some cases tonight to see if this is
still the case.
Tim
On Mon, Feb 17, 2014 at 4:50 PM, Geoffrey Hutchison <
geoff.hutchi...@gmail.com> wrote:
> > This is actually a pretty bad thing. But it may not be that easy to fix,
> and would result in a major change to the SMILES that OpenBabel produces
> (very unfortunate, as it requires large databases to be completely
> re-canonicalized).
>
> As far as I can tell, the code is still there.. As far as the different
> canonicalization, we had a variety of bugs in the canonicalization going
> from 2.2 -> 2.3. I agree, it's not present, but I think it's an important
> bug to fix soon and will be part of the 2.4.0 release.
>
> -Geoff
>
>
>
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