14
$\begingroup$

I want to make 3d molecular graphics similar to those found on Wikipedia. In the page for benzene, you can see the structure looks like this: enter image description here

However, if I go to the interactive image as shown in here:

enter image description here

I get an interactive image that looks like this: enter image description here

To me, the second image doesn't look nice, and I prefer the first one. However, I cant seem to find a way to get the image of first type for any molecule after converting from SMILES. I want to draw the structure of, say for example, Bismabenzene? How do I produce a graphical image for that if it's not available on Wikipedia?

| improve this question | |
$\endgroup$
  • 2
    $\begingroup$ PyMol comes to mind. There are a ton of freebies out there. In the day (and still) there's RasMol. $\endgroup$ – Todd Minehardt May 15 '17 at 3:36
  • 2
    $\begingroup$ Maybe eMolecules? Don't take my word for any of it, I'm old and not as informed as others on this site. $\endgroup$ – Todd Minehardt May 15 '17 at 4:13
  • 4
    $\begingroup$ @ToddMinehardt C'mon, to me you seem to be quite up to date! Anyway, just in case you need one: Here's a brotherly hug from a fellow chemist who has celebrated his 20th birthday more than once too ;-) $\endgroup$ – Klaus-Dieter Warzecha May 15 '17 at 4:23
  • 7
    $\begingroup$ The person who made the benzene image (and many other molecules) has instructions for how they do it on their user page, if that helps: en.wikipedia.org/wiki/User:Benjah-bmm27/MakingMolecules $\endgroup$ – Carmeister May 15 '17 at 5:31
  • 1
    $\begingroup$ @KlausWarzecha - :) $\endgroup$ – Todd Minehardt May 15 '17 at 20:09
9
$\begingroup$

Have a look at Molcalc. It's fully online and uses JSmol as a visualiser.

Alternatively you can browse the Pitt Quantum Repository for structures that have already been calculated.

| improve this answer | |
$\endgroup$
  • $\begingroup$ I want it to look like the one on Wikipedia $\endgroup$ – Pritt says Reinstate Monica May 15 '17 at 5:22
  • 6
    $\begingroup$ @Pritt If you want them to look like the ones on Wikipedia, I suggest you follow the link Carmeister has posted. You'll need to download and install programs though. $\endgroup$ – Martin - マーチン♦ May 15 '17 at 7:02
13
$\begingroup$

You can generate the geometry for your molecule of choice by drawing it in Avogadro. More often than not, you want to refine the geometry through a force field calculation.

Avogadro supports multiple ways of visualization, which all can be configured according to your preferences. A ball-and-stick model, which you seem to prefer, is included.

If you want to generate an animation from the input file, QuteMol might be one option.

The interactive visualization on the wikipedia page of benzene is generated using JSmol, which is a JavaScript implementation of Jmol.

If you are only interested in online tools, MolView could be an option.

| improve this answer | |
$\endgroup$
  • $\begingroup$ Anything that's online? I'm not up for downloading software for now $\endgroup$ – Pritt says Reinstate Monica May 15 '17 at 4:24
  • 3
    $\begingroup$ Wow, MolView is a really cool toy. It's so much faster than Molcalc, unfortunately less accurate, but nevertheless a good starting structure generator. $\endgroup$ – Martin - マーチン♦ May 15 '17 at 7:00
  • 3
    $\begingroup$ @Martin-マーチン Honestly, I wasn't aware of the tool until 2 hrs ago :D Online searches are a blessing ;-) $\endgroup$ – Klaus-Dieter Warzecha May 15 '17 at 7:04

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Not the answer you're looking for? Browse other questions tagged or ask your own question.