Structure Images on ChemSpider Tagged for InChI Searching. Web Service Enabled.

24 Sep

If you’ve been frequenting our blog(s) you will have seen our passion for InChI adoption (1,2). A few months ago I started a discussion with Martin Walker (Walkerma), a very active member of the Chemistry community on Wikipedia. We were chatting about how to make chemical structure images searchable and while I was managing ChemSketch at ACD/Labs we embedded information into PNG images to facilitate this.

it just made sense to facilitate this via ChemSpider also so now all structure images on ChemSpider are also tagged in the image with BOTH InChI Strings and InChI keys and the ChemSpider ID.

There is a fairly standard way to embed tags into the PNG format. An effort to standardize the approach is described at: We have used the following fields to enclose information:

1. DocumentName – contains
2. Software – contains ChemSpider (
3. Artist – ChemSpider
4. ImageTitle – InChI
5. ImageDescription – InChIKey

If there are other tages you would like included in the image please let us know. The format for the time being is PNG. I assume there will be requests for SVG but let’s see…

18,630,699 structures are on the database right now. Not all of them have structure images generated yet but they will be done shortly after we have updated the database to over 20 million compounds (we are presently updating the structures associated with the Surechem Patent Database.

A new web service has been published online, GetRecordImage, allowing you to get the record image based on a search by systematic name, synonym, trade name, InChI etc. As an example of this in action visit the test page at . Simply type in a compound name or some text string and hit return. For Xanax for example, there is one image returned.

Image Retrieval Web Service

In some cases you will see MULTIPLE structures…if the text string you search on is in the DB. For example, diazonamide A has SIX hits.

We hope you find value in this service to access structure images directly from ChemSpider. You will notice our ChemSpider logo on the image and our URL. We acknowledge they can be removed. Our request is respect our efforts and leave them there.


About tony

Antony (Tony) J. Williams received his BSc in 1985 from the University of Liverpool (UK) and PhD in 1988 from the University of London (UK). His PhD research interests were in studying the effects of high pressure on molecular motions within lubricant related systems using Nuclear Magnetic Resonance. He moved to Ottawa, Canada to work for the National Research Council performing fundamental research on the electron paramagnetic resonance of radicals trapped in single crystals. Following his postdoctoral position he became the NMR Facility Manager for Ottawa University. Tony joined the Eastman Kodak Company in Rochester, New York as their NMR Technology Leader. He led the laboratory to develop quality control across multiple spectroscopy labs and helped establish walk-up laboratories providing NMR, LC-MS and other forms of spectroscopy to hundreds of chemists across multiple sites. This included the delivery of spectroscopic data to the desktop, automated processing and his initial interests in computer-assisted structure elucidation (CASE) systems. He also worked with a team to develop the worlds’ first web-based LIMS system, WIMS, capable of allowing chemical structure searching and spectral display. With his developing cheminformatic skills and passion for data management he left corporate America to join a small start-up company working out of Toronto, Canada. He joined ACD/Labs as their NMR Product Manager and various roles, including Chief Science Officer, during his 10 years with the company. His responsibilities included managing over 50 products at one time prior to developing a product management team, managing sales, marketing, technical support and technical services. ACD/Labs was one of Canada’s Fast 50 Tech Companies, and Forbes Fast 500 companies in 2001. His primary passions during his tenure with ACD/Labs was the continued adoption of web-based technologies and developing automated structure verification and elucidation platforms. While at ACD/Labs he suggested the possibility of developing a public resource for chemists attempting to integrate internet available chemical data. He finally pursued this vision with some close friends as a hobby project in the evenings and the result was the ChemSpider database ( Even while running out of a basement on hand built servers the website developed a large community following that eventually culminated in the acquisition of the website by the Royal Society of Chemistry (RSC) based in Cambridge, United Kingdom. Tony joined the organization, together with some of the other ChemSpider team, and became their Vice President of Strategic Development. At RSC he continued to develop cheminformatics tools, specifically ChemSpider, and was the technical lead for the chemistry aspects of the Open PHACTS project (, a project focused on the delivery of open data, open source and open systems to support the pharmaceutical sciences. He was also the technical lead for the UK National Chemical Database Service ( and the RSC lead for the PharmaSea project ( attempting to identify novel natural products from the ocean. He left RSC in 2015 to become a Computational Chemist in the National Center of Computational Toxicology at the Environmental Protection Agency where he is bringing his skills to bear working with a team on the delivery of a new software architecture for the management and delivery of data, algorithms and visualization tools. The “Chemistry Dashboard” was released on April 1st, no fooling, at, and provides access to over 700,000 chemicals, experimental and predicted properties and a developing link network to support the environmental sciences. Tony remains passionate about computer-assisted structure elucidation and verification approaches and continues to publish in this area. He is also passionate about teaching scientists to benefit from the developing array of social networking tools for scientists and is known as the ChemConnector on the networks. Over the years he has had adjunct roles at a number of institutions and presently enjoys working with scientists at both UNC Chapel Hill and NC State University. He is widely published with over 200 papers and book chapters and was the recipient of the Jim Gray Award for eScience in 2012. In 2016 he was awarded the North Carolina ACS Distinguished Speaker Award.
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Posted by on September 24, 2007 in ChemSpider Services


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