Copyright©2008 Antony Williams
We have started to introduce new capabilities onto ChemSpider in preparation for our shift from ChemSpider Beta to ChemSpider RELEASE VERSION to celebrate our one year anniversary. You should see a number of incremental improvements happening over the next few weeks. I’ll highlight as many of them as I can as we release them.
Let’s start with new Search Capabilities. On the search screen you will see a drop down menu. You can now select from 5 different types of searches.This post with highlight only the “Structure” type search. Details about the others will follow.
It appears that many people believe that ChemSpider is only a text-based search. The reality is we went live with structure and substructure search in version 1. For sure we have improved things over the months and the searches are better and faster but structure searching has always been present.
To perform structure searching choose the Structure Search and you will see:
Now click on Input Structure and a screen for submitting structures will be opened. There are three ways to do this. The Convert will allow you to input a SMILES string, InChI string or chemical name and convert to the structure. If the structure is corrected select ACCEPT and perform the search. Alternatively load a molfile by browsing and uploading then click ACCEPT. If you want to draw a structure or edit one you have converted simply select edit and draw into the applet.
The manual for the applet is here. The applet will look like this:
These capabilities have been in place for a while. Now what we have done is enable you to search in different ways from this place. Specifically…
These searches are very valuable specifically in relation to the issue of tautomers and structure skeletons. As I have shown with previous post on ginkgolide B in some cases there are many similar structures on the database. Searching on the skeleton will find them all. A search on Taxol shows 1 exact structure, 1 tautomer of the exact structure and 42 structures with same skeleton as shown below.
Enjoy the new capabilities. We welcome your feedback.Stumble it!