Wikipedia talk:Using Jmol to display molecular models

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[edit] Please contact also the 'Blue Obelisk Movement'

You should contact people from the Blue Obelisk Movement. Possible extensions and possibilities of the actual ideas would be:

  • using JChemPaint which uses the CDK to edit structures and visualize them in 2D.
  • storing structures and meta data in Chemical Markup Language, e.g. boilding points, etc.
  • Categorizing every data would allow some fancy mining ideas.

JKW 18:00, 8 April 2006 (UTC)


[edit] Comments and suggestions on the Jmol Extension ?

Then, please add them directly in the discussion page dedicated to the Jmol Extension on MediaWiki in the Jmol Wiki. NicoV 20:55, 8 April 2006 (UTC)

All right JKW 22:42, 8 April 2006 (UTC)
I dropped an e-mail on the Blue Obelisk mailing list that your recommended page should be used to exchange all ideas, technical issues, and everything else which is necessary to get Jmol and other chemical tools to work together with Mediawiki. JKW 23:01, 8 April 2006 (UTC)
I entirely agree that all discussion about Jmol and MediaWiki should take place at the Jmol Wiki discussion page. Wikipedia:Using Jmol to display molecular models is concerned with how we use Jmol on Wikipedia, but the next step is to get the applet and scripts installed on the Wikipedia servers. I am waiting until NicoV has completed the current extensions before trying to get this done. JKW - thanks for alerting to me on my talk page to the edits all over that had occurred while I slept on the the other side of the world. --Bduke 01:52, 9 April 2006 (UTC)
Just to be really clear on this! Especially in the area of small molecules there is still a huge problem with collecting high quality data, since many people have many ideas which properties are the 'real' properties. Since there was and still is a huge Cheminformatics community forcing more open standards, open data, and open access I hope really that Wikipedia supports all those efforts.
Means, beside the visualization Wikipedia or other Mediawiki servers might become THE standard for storing and collecting data in a highly verbose and open way. This is especially in this area crucial, since for example Mediawiki talk pages might be used to establish a common view why some properties are preferred in favour of others. This is true knowledge building!
I am really looking forward for any positive' news in this direction.
JKW 21:04, 10 April 2006 (UTC)
Jmol extension is really useful --Pansanel 07:49, 11 April 2006 (UTC)
Many molecular structures are difficult to handle in 2D sketch. A 3D visualization software is great for this job. For example, calixarene derivatives have a cone shape. Such molecule can really better understand with a 3D interactive tool.


To keep you informed (check the current status on the official page and the example page for the Jmol Extension :

  • I have redesigned the Jmol Extension this weekend (much cleaner source code) and the new format (only <jmol> tags) is working. I will start working on the other ideas. --NicoV 21:44, 10 April 2006 (UTC)
  • Support for loading molecular models from an URL added (21:21, 12 April 2006 (UTC)), from a wiki page added (13:59, 15 April 2006 (UTC)), from files uploaded in the wiki added (16:00, 17 April 2006 (UTC)). I think I have finished with implementing the possibilities of loading data into Jmol.
  • An addition that I think would be useful for the Wiki: rather than directly adding a Jmol applet in a MediaWiki page (which requires loading the applet when viewing the page), I have added the possibility to add a button opening a new window with the Jmol applet in it (the applet will only be loaded for people that want to see the molecule in 3D).

--NicoV

Brilliant idea. I love it. --Bduke 22:00, 24 April 2006 (UTC)
  • Other additions: links, links that open a popup window, checkboxes, menus, radio groups.

I have finished the features I wanted to add for a first functional version of the Jmol extension. Comments (and tests) are welcome in the official talk page for the extension.

[edit] How are we to use Jmol on Wikipedia?

I hope to have Jmol installed on Wikipedia soon, when NicoV's extension stabalises. How are we use the various options he has given us? We could:-

  • Add molecular coordinates in page.
  • Add molecular coordinate files as a wiki page such as a sub page of the article page.
  • Upload the files to somewhere on Wikipedia or on Commons.

Let us debate this before starting to use it. The first two options are illustrated at my user page on the Jmol wiki. --Bduke 22:21, 17 April 2006 (UTC)

The third option is illustrated at this page, and you can see the possibility of categorizing the molecular data in this category page. --NicoV 04:20, 18 April 2006 (UTC)

My own thoughts:
  • Option 1 would clutter the edit if used for other than very small molecules.
  • Between option 2 and 3, I don't know. Option 3 enables the use of gzipped files which can be interesting for very big files, but all files will be stored in the Image namespace (but categories can still be used). --NicoV 20:35, 27 April 2006 (UTC)

I have one concern about putting files in the image space. We are likely to be pestered by bots who check for allowed use of images. We will get deletions of files and messages on our talk pages warning us about the files we have uploaded. I will talk to the WP technical guy about this. I think a lot of files will be small and can go "inline" (option 1). Larger ones could use option 2. Maybe only those used in several places should use option 3. --Bduke 22:08, 27 April 2006 (UTC)

[edit] Settings for Jmol images on Wikipedia

I am trying to initiate discussion on settings we should use for 3D images on the Structure Working group talk page. Could this group suggest what should be used? We should make sure things harmonise well with what we are doing with other 3D image formats. I know very little about this, can you guys advise? Thanks, Walkerma 16:58, 27 April 2006 (UTC)

[edit] Recent progress

While it is a long time since this project was last mentioned, it has not been forgotten. The problem has been that the Jmol extensions for MediaWike are not thought to be sufficiently secure for the Wikipedia Technical folk. The author of the Jmol extension for MediaWiki has been too busy, and, like me, too ignorant of the security issues, to fix this. However, I am now reasonably confident that it will be fixed before too long. Other issues are:-

[edit] Media for Jmol data

The extension has several ways of having the data ready for Jmol as detailed here:-

  1. Data being an uploaded file like image files.
  2. Data being a standard wiki page or sub-page.
  3. Data being inline in the page calling Jmol.
  4. Data being a URL of a file on another server.

I do not see the WP techs supporting 4. It seems to me that we should be using (1) and getting the system to treat data files just like images. The extension also supports showing the Jmol image in a pop-up window. I strongly support this for WP as downloading the applet can be slow and we do not want people to download it not knowing they do so when they just click on a link. --Bduke (talk) 06:43, 14 December 2007 (UTC)

The pop-up window is shown here. --Bduke (talk) 06:59, 14 December 2007 (UTC)
My User page on the Jmol Wiki here shows a pop-up window and an example of how a Jmol image can appear in a paragraph like images do. --Bduke (talk) 07:25, 14 December 2007 (UTC)

[edit] Wikiversity

I particularly want to get Jmol working on Wikiversity as it is widely used in educational materials on computational chemistry including some we are planing to put on to Wikiversity. The appropriate format for the Jmol data here is I think the uploaded file. This points to a later development of uploading data file to Commons. --Bduke (talk) 06:59, 14 December 2007 (UTC)