Re: [Jmol-users] Let's Not Forget PubChem

Already I break my promise! Please note that I built a 1 second delay into the PubChem call. PubChem is not as slow as my page suggests. I’m just trying to keep enthusiastic fast drawing users from exceeding PubChem's 3 request per second red flag. This would not be a problem in a click to get

Re: [Jmol-users] Let's Not Forget PubChem

OK, I promise I’ll drop this subject after this note! I put together a quick and dirty head to head JSME SMILES to IUPAC competition between Resolver and PubChem. I simply added PubChem IUPAC to Peter Ertl’s Resolver IUPAC test page: http://chemagic.org/molecules/jsme9.htm Don’t go bonkers

Re: [Jmol-users] Let's Not Forget PubChem

ps; adding info = eval("JSON",x) much faster JSON parsing than just eval(x); On Mon, May 9, 2016 at 6:39 PM, Otis Rothenberger wrote: > Bob, > > They know it! They are the ones who pointed this out to me after my > conventional JSON extraction failed on some compounds.

Re: [Jmol-users] Let's Not Forget PubChem

Bob, They know it! They are the ones who pointed this out to me after my conventional JSON extraction failed on some compounds. They explained the necessity of this type of loop to me: var p = data.PC_Compounds[0].props; pubCid = data.PC_Compounds[0].id.id.cid; for (var

Re: [Jmol-users] Let's Not Forget PubChem

On Mon, May 9, 2016 at 4:30 PM, Otis Rothenberger wrote: > I’ve hinted at this before, but Pierluigi’s note gives me cause to be > specific: Let’s not forget PubChem as a source of data other than 3d > coordinates! > > Over the years, Jmol has become research and teaching

[Jmol-users] Let's Not Forget PubChem

I’ve hinted at this before, but Pierluigi’s note gives me cause to be specific: Let’s not forget PubChem as a source of data other than 3d coordinates! Over the years, Jmol has become research and teaching powerful - no VERY powerful. Resolver was a logical partner for Jmol because it is also

Re: [Jmol-users] fun with Jmol -- xxxx.find("chemical",...)

I note that JSmol now includes a client-side InChI calculator. See http://chemapps.stolaf.edu/jmol/jsmol/inchi.htm for more. Bob On Mon, May 9, 2016 at 12:51 PM, Otis Rothenberger wrote: > One more JSME point on this subject. The JSME call backs that I mentioned > in

Re: [Jmol-users] Message/print echo text?

You can get this from x = show("state/echo") also, if you know what you are looking for. set echo off; set echo ID "myecho" 0 0; echo "hmm"; font echo 20.0 Serif Plain; color echo [xff]; set echo top left; echo "OK"; font echo 20.0 Serif Plain; color echo [xff]; On Mon, May

[Jmol-users] DOCUMENTATION set echo

Dear Bob, Under "set echo" section "scaling" Is a red link to "set fontScaling true" but the link incorrectly goes to "#setmisc". It should go to "#setlabels". Thanks, Eric -- Find and fix application performance

Re: [Jmol-users] fun with Jmol -- xxxx.find("chemical",...)

One more JSME point on this subject. The JSME call backs that I mentioned in this chain can handle the IUPAC dynamically as the structure is edited. Again, here are all the new callbacks: BeforePaste, AfterPaste, AfterStructureModified, AtomHighlight, BondHighlight, AtomClicked, BondClicked

Re: [Jmol-users] Message/print echo text?

getproperty shapeinfo is supposed to be delivering that, but it is not. Bug fix On Mon, May 9, 2016 at 11:53 AM, Eric Martz wrote: > Is there a way to message or print (or show) the text currently displayed > at a named echo position? > > For example, something

Re: [Jmol-users] fun with Jmol -- xxxx.find("chemical",...)

On Mon, May 9, 2016 at 11:39 AM, Otis Rothenberger wrote: > Hi Pierluigi- > > For reasons that I do not fully understand, OPSIN returns InChI - not > standard InChI. It does, however, return standard InChIKey! In general, I’d > be very nervous about comparing InChI strings

[Jmol-users] Message/print echo text?

Is there a way to message or print (or show) the text currently displayed at a named echo position? For example, something like set echo top left echo "1d66" message echo top but that message command doesn't work and I haven't found a method. Of course I can keep what I echo in a

Re: [Jmol-users] fun with Jmol -- xxxx.find("chemical",...)

Hi Pierluigi- For reasons that I do not fully understand, OPSIN returns InChI - not standard InChI. It does, however, return standard InChIKey! In general, I’d be very nervous about comparing InChI strings created by different resources. In the realm of Chemical Identifiers, molfile and SMILES