Absolutely, I’m only thinking about a small model subset of Jmol users.
However, on the specific issue of getting an IUPAC name, Resolver is even more
limited than PubChem. IUPAC is look-up for Resolver, and Resolver uses a subset
of PubChem along with Markus’ original indexes. It’s this latter that Markus
tweaked on demand. Your comment about crowd sourcing this index is what got me
to thinking about all this again.
PubChem uses OpenEye Scientific’s IUPAC’s. There are several variations of
IUPAC names in records that have IUPAC names.
This Quote from Markus’ blog informative on the subject:
"OPSIN is an Open Source Java library that allows parsing of systematic IUPAC
names and converting them into a full structure representation. Our Resolver so
far attempts the same thing by a simple lookup in a large name index stored in
its database (and admittedly, some parts the quality of this name index is
mediocre). The lookup of names in a database, of course, works less
systematically than OPSIN (as only those names available in the database can be
retrieved), however, it has the advantage that also trivial names that do not
follow a systematic nomenclature can be converted into a full structure
representation if they are present in the database. So Daniel and I thought,
combining both things would generate a very powerful tool for name-to-structure
conversion.”
Otis
--
Otis Rothenberger
o...@chemagic.org
http://chemagic.org
> On May 10, 2016, at 2:40 PM, Robert Hanson <hans...@stolaf.edu> wrote:
>
>
>
> On Tue, May 10, 2016 at 9:36 AM, Otis Rothenberger <osrot...@icloud.com
> <mailto:osrot...@icloud.com>> wrote:
>
> 1) Structure (2d or 3d) to IUPAC is going to be limited to look-up. My little
> demo proves just that. My feeling is that PubChem is a better IUPAC look-up
>
>
> PubChem "look-up" is limited to its data set, regardless of whether the name
> is parsable or not. Correct?
>
>
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