Macs in Chemistry

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ChemSpider Extension

ChemSpider links together compound information across the web, providing free text and structure search access of millions of chemical structures. With an abundance of additional property information, tools to upload, curate and use the data, and integration to a multitude of other online services, ChemSpider is the richest single source of structure-based chemistry information. It is provided to the community by the Royal Society of Chemistry.

First you need to enable extensions, instructions are here. After you have downloaded the extension from here simply double click and install and it is ready to use.

If a page contains a drug name (this page describes AOX1 substrates), select the name and right click (or control click) and an option appears to search for the highlighted drug on ChemSpider.

chemspider_1 Click on Search for “Loratidine” on ChemSpider option and the structure appears in a small window on the page as shown below, if you then click on the view option.

chemspider_2

A new page opens showing the full details in ChemSpider.

chemspider_3

Whilst the intention was to be able to search drug names because of the brilliant work by the ChemSpider team it is possible to use the Extension to search CAS Number, ChemSpider ID, Empirical Formula, SMILES etc. So if you highlight the Empirical formula and chose the ChemSpider extension option the search returns a number of hits.

CSformula_search

Click on “More” and a page opens with a table listing all the matches.

formula_results

If you go to the Safari preferences and select the “Extensions” tab you can alter any preferences that may be available for a particular extension.

Update!!

The ChemSpider Extension has now been updated thanks to magnificent work by Matt at Mac OSX Tips, the small window that pops up containing the structure now has a number of additional options highlighted below, if you click on the “3D” button the display changes to a 3D rendering using the Java applet JMOL. If you now click on the “Zoom” button.

2dchemspider 3d_chemspider

The structure is displayed in a larger window as shown below. Clicking the “Save” button downloads the structure in .mol format.

3d_zoom_chemspider

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Updated 22 November 2011