Thanks Daniel, that’s good to know. Pierluigi, take note of this re your
suggested use of standard InChI. It looks like that’s a go for string
comparison.
On canonical SMILES, Bob made them irrelevant inside Jmol. I still don’t
understand how it works, but it works!
Otis
--
Otis Rothenberger
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
Otis,
Yes, StdInChI is a good way of determining if two molecules from
different sources have the same connectivity/stereochemistry and indeed
this part of the reason for InChI's creation.*
The process of creating a standard InChI discards tautomer and resonance
form information, so differen
On Tue, May 10, 2016 at 9:36 AM, Otis Rothenberger
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
n
Daniel,
Thanks for taking the time to jump in here!
As long as we have your attention, I’ll ask a question about InChI string
comparison:
Is a simple string comparison of two **standard** InChI’s, perhaps from
different sources, an acceptable method for determining compound identity? By
ident
Dear Pierluigi and Otis,
OPSIN as a Java library and via its JSON api (e.g.
http://opsin.ch.cam.ac.uk/opsin/benzene.json) can return standard or
non-standard InChI.
The non-standard InChI OPSIN produces differs from StdInChI by including
the fixed hydrogen layer (i.e. tautomer information).
Pierluigi,
I am also verbose! I just don’t know how to discuss Resolver any other way. Re
Resolver...
I want to take a minute to detail what Resolver is doing with input because
this will help determine the best route to solve your problem. First, I think
you’re interested in testing student a
Dear All,
many thanks for your kind attention and all time you lost to give me some
info about the whole problem,
The delay in answering you was due to the fact that I tried to inspect the
code in your pages. You did a lot of work to obtain this. In order to make
something similar probably I wou
Dear All,
many thanks for your kind attention and all time you lost to give me some
info about the whole problem,
I had a look to the pages Otis and Bob linked, referring also to the new
topic "Let's Not Forget PubChem".
First of all, I was not fully aware of the integration of OPSIN into the
Re
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