Feel free to skip the blurb and get to the instructions section below.
When I studied undergrad chemistry at Glasgow we needed to buy textbooks and a simple ‘Orbit’ molecular models kit (they’re still for sale too!). It was a simple, but useful, way of picturing what was happening in chemical reactions at an atomic level. I really wanted to try and get an online system for allowing students to ‘interact’ with molecules and help them understand the 3 dimensional thinking that required for topic like stereochemistry.
So how does it work?
There are two parts to this set of instructions: first, the line of code that you need to create (which I will call a URL from here on), and second, how to add it to your teaching materials (including Strathcylde Uni’s myplace).Creating the URL: information you need
Before you create the URL you need some information. Do you want to display the structure of a chemical, or a protein? (See note 2.)
If it’s a chemical then you will need either the name of the compound, the SMILES string or CAS registry number – either of which you can get from the wikipedia page of your compound. (You can also use the InChI key, but I’ve never heard of that identifier before so I havent used it!) Any one of these three (or four) different identifiers will retreive the chenical structure from the NIH’s Catcus server.
If it’s a protein structure then you need the four digit identifier from the Protein Structural Database.
Think about whether you want a ‘caption’ – which will appear at the bottom of the new window (perhaps a simple instruction, or description) – and a ‘title’ which will appear in the title bar of the new window.
Finally think about the size you want the window. My favourite defaults are 400 and 570 for height and width respectively, because they work nicely in Strathclyde’s myplace webpage ‘resources’.Creating the URL: generating the code
Once you have the information you need there are two ways of generating the line of code.
Firstly, the easy way! I have written a small webpage here where you type the answers to the questions above and when you click the button it will automatically generate the line of code for you. Just copy the result and paste it into your webpage. (See note 3)
Secondly, the manual way. Copy the line of text below into a text editor (Word will do if that what you normally use). The line below is for acetone, but you can customise it according to the instructions below.
The first thing to change is ‘model=’: use ‘model=’ to show a chemical, and ‘pdbid=’ to show a protein. After ‘model=’, replace ‘acetone’ with the name of the compound, the SMILES string or CAS registry number of your compound. If you have changed ‘model=’ to ‘pdbid=’, add the four digital identifiying code from the Protein Structural database.
The second things to change are are ‘ATTHE TOP’ (after the ‘caption=’) and the ‘ATTHE BOTTOM'(‘after the ‘title=’). The text that replaces ‘ATTHETOP’ appears in the top bar of the new window that opens: perhaps the name of the compound could be use for the caption. The tetx that replaces ‘ATTHEBOTTOM’ goes into the window itself at the lower left hand side: an ideal place for instructions or extra information.
Finally the window size can be changed by changing the two numbers after ‘height=’ and ‘width=’. The numbers in the line above (400 and 570) work nicely in Strathclyde’s myplace webpage ‘resources’.Testing and using the URL
Before using the URL in myplace, moodle or any other webpage (or powerpoint slide or word document), test it first. Paste the URL into your browser and make sure it gives you the result you want.
Assuming it does, then you can add the URL to your program. The following instructions are written for Strathclyde University’s myplace VLE (virtual learning environment), but I expect they will work on any moodle site.
On your class page create a ‘webpage’ resource. Add the name of your structure. In the ‘External web address’ box, paste your URL. In the description box, provide some isntructions (such as “This link opens a new window for structure X”) and check the ‘Display description on course page’ box. Under the ‘Appearance’ menu choose ‘In pop-up’ and leave the width and height at 620 and 450 respectively (unless you want to do something else with the window sizes.). Save and return to class and your good to go!
- Jmol and JSmol are open source projects that you could not work without the creativity and generousity of many volunteers. The URL link is credited to “Bob Hanson and the servers at St. Olaf College” and the system I have developed here could not work with out it.
- The two databases used to get the structures probably have some overlap, so you may be able to get some small molecules in the protein database, and some small proteins in the Cactus chemical database.