On Tue, Feb 10, 2015 at 12:23 PM, Geoffrey Hutchison <
geoff.hutchi...@gmail.com> wrote:
> > I definitely remember reading discussion where Noel was mentioning a
> limit (that at this point can't be 1k atoms) but I can't find it since
> Sourceforge seems to be down for maintenance.
>
> There is an explicit limit for InChI as defined by IUPAC. (I believe 1024
> atoms.)
>
> There was at one point a limit in Open Babel for SMILES, but this was
> removed. I don't advocate huge SMILES because some programs don't like
> 10,000 character lines. :-)
>
> The only limit in modern versions of Open Babel is your patience, RAM, and
> atomic indices, which is an unsigned integer. At worst, that's 2^32 ~4.2
> billion atoms.
>
> Maybe the question was in regards to 2D depiction? There might be a limit
> in that code - I haven't checked it thoroughly.
>
I believe there's a 1000-symmetry-class limit for canonical SMILES
generation. It's a fairly obscure limitation though: very long chains of
atoms won't canonicalize correctly.
Craig
>
> -Geoff
>
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--
---------------------------------
Craig A. James
Chief Technology Officer
eMolecules, Inc.
---------------------------------
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Dive into the World of Parallel Programming. The Go Parallel Website,
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leadership blogs to news, videos, case studies, tutorials and more. Take a
look and join the conversation now. http://goparallel.sourceforge.net/
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