Re: [Jmol-users] Jmol-14.6.4

Many thanks Bob, that's another very useful addition to what is already an enormous feature set. Mike Dr Mike Casey School of Chemistry UCD Dublin 01 716 2420 On 3 October 2016 at 06:14, Robert Hanson <hans...@stolaf.edu> wrote: > Jmol users, > > I finally took a look at

Re: [Jmol-users] Quiz Answers: Shhh, tell no one

// SMARTS search for the number of C atoms in the structure in the JSME editor var carbons = Jmol.evaluateVar(myJSmol, '"' + JMEsmiles + '".find("SMARTS","[#6]")');// 'carbons' is an array containing the numbers of each carbon atom present. I hope thi

Re: [Jmol-users] Quiz Answers: Shhh, tell no one

Ouch, but sweet, thanks Otis. My site is for self-assessment, so encryption is not necessary, but useful to have in reserve for future projects. Mike Dr Mike Casey School of Chemistry UCD Dublin 01 716 2420 -- What

Re: [Jmol-users] JSME and SMILES

answer is only visible on the client side after the student has submitted an answer. A solution involving two Ajax calls, and using Jmol to do the SMILES comparison, seems like a good option to my (inexperienced) eye. Mike Dr Mike Casey School of Chemistry UCD Dublin 01 716 2420 On 20 July 2016

Re: [Jmol-users] JSME and SMILES

ould be helpful. Mike Dr Mike Casey School of Chemistry UCD Dublin 01 716 2420 On 20 July 2016 at 01:58, Otis Rothenberger <osrot...@icloud.com> wrote: > Jennifer, > > The student SMILES and the answer SMILES need to be compared on the client > (browser) side via JavaScript. The

Re: [Jmol-users] SMILES and SMARTS problems

Cheers Bob. I have been trying Jmol 14.6 this morning and the SMILES and SMARTS functionality is working perfectly - many thanks for ironing out the SMARTS problem. Mike Dr Mike Casey School of Chemistry UCD Dublin 01 716 2420 On 18 May 2016 at 13:10, Robert Hanson <hans...@stolaf.edu>

Re: [Jmol-users] SMILES and SMARTS problems

Thanks Bob. Mike Dr Mike Casey School of Chemistry UCD Dublin 01 716 2420 On 18 May 2016 at 05:13, Robert Hanson <hans...@stolaf.edu> wrote: > forgot one: > > On Tue, May 17, 2016 at 11:01 PM, Robert Hanson <hans...@stolaf.edu> > wrote: > >> The

Re: [Jmol-users] SMILES and SMARTS problems

online tutorial resources that respond intelligently and flexibly to user input. The SMILES/SMARTS capabilities in Jmol, and the wide variety of other free Javascript tools for chemistry, are very promising in that respect. With thanks, Mike Dr Mike Casey School of Chemistry UCD Dublin 01 716 2420

Re: [Jmol-users] SMILES and SMARTS problems

r on the SMILES and SMARTS functionality of Jmol; those powerful capabilities are great and are not available in any other open resource, as far as I know, so they deserve to be fully reported. Mike Dr Mike Casey School of Chemistry UCD Dublin 01 716 2420 On 14 May 2016 at 02:38, Robe

Re: [Jmol-users] SMILES and SMARTS problems

and give detailed feedback to learners would be excellent. Sorry, I'm never satisfied. ;) Best regards, Mike Dr Mike Casey School of Chemistry UCD Dublin 01 716 2420 On 13 May 2016 at 06:42, Robert Hanson <hans...@stolaf.edu> wrote: > I am just completing a total overhaul of Jmol

Re: [Jmol-users] SMILES and SMARTS problems

st welcome. With thanks, Mike Dr Mike Casey School of Chemistry UCD Dublin 01 716 2420 On 6 May 2016 at 18:03, Mike Casey <mike.ca...@ucd.ie> wrote: > Thanks Bob. > > I was already replacing \ with \\ in the expected string, but, as you say > a second escape is necessary. The student

Re: [Jmol-users] SMILES and SMARTS problems

Thanks Bob. I was already replacing \ with \\ in the expected string, but, as you say a second escape is necessary. The student-generated string comes from JSME, so Otis's tactic is a good solution in that case. Mike Dr Mike Casey School of Chemistry UCD Dublin 01 716 2420 On 6 May 2016

Re: [Jmol-users] SMILES and SMARTS problems

Thanks for the very fast response Otis. Yes, I had forgotten about the problem with '\' characters, and your solution works perfectly. Many thanks, Mike Dr Mike Casey School of Chemistry UCD Dublin 01 716 2420 On 6 May 2016 at 16:15, Otis Rothenberger <osrot...@icloud.com> wrote:

[Jmol-users] SMILES and SMARTS problems

but not in the new one. It is necessary to add explicit hydrogens on the O and the carbinol C to get a match in v14.4.4. Am I missing something, or are these real issues? The SMILES & SMARTS features in Jmol are extremely useful, and I look forward

Re: [Jmol-users] jmol-14.1.8_2014.02.01 -- Get your predicted NMR spectra here!

Congratulations, and a big thank you, to all involved – this is great work. The potential of the new “triad” for teaching and learning is clear, and exciting! The underlying additions to the SMILES capabilities of Jmol sound very interesting and will offer new opportunities for development of

Re: [Jmol-users] Jmol 14.0.6 released

The SMILES/SMARTS comparison in Jmol is great! As Bob says, you don't have to worry about the origin of the SMILES strings (as long as they are valid, of course), Jmol will get the comparison right every time. One useful additional feature that is not mentioned in the interactive scripting

[Jmol-users] SMILES/SMARTS functions without loading a molecule?

. Is there an equivalent in the Javascript version? Alternatively, is there a way of reading data into JSmol, and then manipulating them programmatically, without invoking the display? With thanks for any help, Mike Dr Mike Casey School of Chemistry Chemical Biology University College

Re: [Jmol-users] Problem with SMARTS searching using JSmol

Tried version 13.2.7 and SMARTS searching works as it should. Thanks Bob. Mike -- October Webinars: Code for Performance Free Intel webinars can help you accelerate application performance. Explore tips for MPI, OpenMP,

[Jmol-users] Problem with SMARTS searching using JSmol

, '.find(SMARTS,MF)'); //X is C 4 Correct!!! I would be very grateful if anyone can identify what I am doing wrong, or suggest an alternative approach. Mike Dr Mike Casey School of Chemistry Chemical Biology University College Dublin Dublin 4 Ireland