Category Archives: ChemSpider Services

ChemSpider provides a series of services. These will expand with time and we will post here about changes, enhancements and struggles with the services.

Open innovation and chemistry data management contributions from the Royal Society of Chemistry resulting from the Open PHACTS project at #ACSsanfran

This is my presentation on Thursday 14th August at the ACS Meeting in San Francisco

Open innovation and chemistry data management contributions from the Royal Society of Chemistry resulting from the Open PHACTS project

The Royal Society of Chemistry was pleased to contribute to the Open PHACTS project, a 3 year project funded by the Innovative Medicines Initiative fund from the European Union. For three years we developed our existing platforms, created new and innovative widgets and data platforms to handle chemistry data, extended existing chemistry ontologies and embraced the semantic web open standards. As a result RSC served as the centralized chemistry data hub for the project. With the conclusion of the Open PHACTS project we will report on our experiences resulting from our participation in the project and provide an overview of what tools, capabilities and data have been released into the community as a result of our participation and how this may influence future projects. This will include the Open PHACTS open chemistry data dump including the chemistry related data in chemistry and semantic web consumable formats as well as some of the resulting chemistry software released to the community. The Open PHACTS project resulted in significant contributions to the chemistry community as well as the supporting pharmaceutical companies and biomedical community.


The Importance of the InChI Identifier as a Foundation Technology for eScience Platforms at the Royal Society of Chemistry

This is a presentation I gave today at Bio-IT 2014 here in Boston. I was in the company of a number of my favorite people to be o the agenda with… Steve Heller, Steve Boyer, Evan Bolton and Chris Southan.

The Importance of the InChI Identifier as a Foundation Technology for eScience Platforms at the Royal Society of Chemistry

The Royal Society of Chemistry hosts one of the largest online chemistry databases containing almost 30 million unique chemical structures. The database, ChemSpider, provides the underpinning for a series of eScience projects allowing for the integration of chemical compounds with our archive of scientific publications, the delivery of a reaction database containing millions of reactions as well as a chemical validation and standardization platform developed to help improve the quality of structural representations on the internet. The InChI has been a fundamental part of each of our projects and has been pivotal in our support of international projects such as the Open PHACTS semantic web project integrating chemistry and biology data and the PharmaSea project focused on identifying novel chemical components from the ocean with the intention of identifying new antibiotics. This presentation will provide an overview of the importance of InChI in the development of many of our eScience platforms and how we have used it specifically in the ChemSpider project to provide integration across hundreds of websites and chemistry databases across the web. We will discuss how we are now expanding our efforts to develop a Global Chemistry Network encompassing efforts in Open Source Drug Discovery and the support of data management for neglected diseases.


Presentation at the 2014 Allen Press Emerging Trends in Scholarly Publishin Seminar

Today I gave a presentation at the 2014 Allen Press Emerging Trends in Scholarly Publishing™ Seminar here in Washington DC. Over coffee I had very positive feedback about what we are doing at RSC and various comments about “real science exposed by a publisher”. The abstract and Slideshare presentation are below.

The Application of Text and Data Mining to Enhance the Royal Society of Chemistry Publication Archive

The Royal Society of Chemistry (RSC) is one of the world’s most prominent scientific societies and STM publishers. Our contributions to the scientific community include the delivery of a myriad of resources to support the chemistry community to access chemistry-related data, information and knowledge. This includes ChemSpider, a compound centric platform linking together over 30 million chemical compounds with internet-based resources. Using this compound database and its associated chemical identifiers as a basis the RSC is utilizing text and data mining approaches to data enable our published archive of scientific publications. This presentation will provide an overview of our technical approaches to text and data enable our archive of scientific articles, how we are developing an integrated database of chemical compounds, reactions, physical and analytical data and how it will be used to facilitate scientific discovery.


Data enhancing the Royal Society of Chemistry publication archive

This is a presentation I gave at the ACS Dallas meeting on March 19th 2014

Data enhancing the Royal Society of Chemistry publication archive

The Royal Society of Chemistry has an archive of hundreds of thousands of published articles containing various types of chemistry related data – compounds, reactions, property data, spectral data etc. RSC has a vision of extracting as much of these data as possible and providing access via ChemSpider and its related projects. To this end we have applied a combination of text-mining extraction, image conversion and chemical validation and standardization approaches. The outcome of this project will result in new chemistry related data being added to our chemical and reaction databases and in the ability to more tightly couple web-based versions of the articles with these extracted data. The ability to search across the archive will be enhanced as a result. This presentation will report on our progress in this data extraction project and discuss how we will ultimately use similar approaches in our publishing pipeline to enhance article markup for new publications.



The UK National Chemical Database Service as an integration of commercial and public chemistry services to support chemists in the United Kingdom

This is a presentation I gave at the ACS National Meeting in Dallas on Wednesday 19th March 2014

The UK National Chemical Database Service – an integration of commercial and public chemistry services to support chemists in the United Kingdom

At a time when the data explosion has simply been redefined as “Big”, the hurdles associated with building a subject-specific data repository for chemistry are daunting. Combining a multitude of non-standard data formats for chemicals, related properties, reactions, spectra etc., together with the confusion of licensing and embargoing, and providing for data exchange and integration with services and platforms external to the repository, the challenge is significant. This all at a time when semantic technologies are touted as the fundamental technology to enhance integration and discoverability. Funding agencies are demanding change, especially a change towards access to open data to parallel their expectations around Open Access publishing. The Royal Society of Chemistry has been funded by the Engineering and Physical Science Research of the UK to deliver a “chemical database service” for UK scientists. This presentation will provide an overview of the challenges associated with this project and our progress in delivering a chemistry repository capable of handling the complex data types associated with chemistry. The benefits of such a repository in terms of providing data to develop prediction models to further enable scientific discovery will be discussed and the potential impact on the future of scientific publishing will also be examined.



Navigating scientific resources using wiki based resources

Presentation given at ACS New Orleans Spring Meeting

There is an overwhelming number of new resources for chemistry that would likely benefit both librarians and students in terms of improving access to data and information. While commercial solutions provided by an institution may be the primary resources there is now an enormous range of online tools, databases, resources, apps for mobile devices and, increasingly, wikis. This presentation will provide an overview of how wiki-based resources for scientists are developing and will introduce a number of developing wikis. These include wikis that are being used to teach chemistry to students as well as to source information about scientists, scientific databases and mobile apps.


The great promise of navigating the internet using InChIs

This is my presentation at the InChI Symposium today:

The great promise of navigating the internet using InChIs

The InChI, the International Chemical Identifier, has been the basis of both indexing and deduplication of the ChemSpider database since the inception of the platform. When the InChI was adopted we envisaged a future whereby the identifier would proliferate across journals, databases and the internet in general providing us a basis for “structure searching the internet”. This presentation will provide an overview of how the InChI has facilitated the integration of ChemSpider to chemistry on the internet, some of the surprising findings that have resulted from this work and extrapolate the influence of InChIs into the future for a chemically enabled web.


An InChIkey Collision is Discovered and NOT Based on Stereochemistry

InChI Strings and InChIKeys are very much the backbone of ChemSpider and have quickly become a way by which online databases are being connected online. The InChIKey is a hash of the InChiString and when the hash was adopted it was suggested that the likelihood that there would be a collision was very small, the estimate being, as quoted from the official InChI site:

“An example of InChI with its InChKey equivalent is shown below. There is a finite, but very small probability of finding two structures with the same InChIKey. For duplication of only the first block of 14 characters this is 1.3% in 109, equivalent to a single collision in one of 75 databases of 109 compounds each.”

At a previous ACS Meeting Prof Jonathan Goodman from University of Cambridge announced that he had identified a collision. The collision was for two isomers of spongistatin, a rather complex chemical structure with many stereocenters.

Jonathan has “done it again”…what a troublemaker he is (in a supremely gentlemanly way!). I was fortunate enough to receive the news about this collision from him just as I was getting on the flight from ACS Denver to home tonight and asked his permission to blog it as it is both exciting and, I believe, quite surprising news. Why? In this case the collision is for two distinctly different chemicals with totally different formulae and with NO stereochemistry! Very surprising!

As you can see in the figure below the two chemical compounds are simply long branched alkyl chains, one an alcohol and one a ketone.

In case Jonathan’s software tool that he was using to connect to the InChI generation software was doing something untoward with the molfile I confirmed the observation myself by drawing the structures in ACD/ChemSketch and generating the InChIKeys there. And, sure enough…I see exactly the same Standard InChIKeys for both molecules as shown in the movie below. VERY interesting!



Posted by on September 1, 2011 in General Communications, InChI, InChI


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The Benefits to Depositors of Putting Data on ChemSpider

We’ve just deposited our ChemSpider structure collection onto PubChem. It amounted to just shy of 18 million compounds. We set a target of 20 million compounds in our database by end of year (and we were actually there until we ran an enormous deduplication process..the deduplicated dataset is yet to be updated to the database and will be done over a weekend). Of course, quality not quantity is important…

We already rolled out an alpha version of the structure deposition gateway and had feedback from a few testers. There has been some re-engineering on the back end and some significant improvements to speed up the approval process for publishing the data online. It will unveil in the next few days (final test cycles acknowledged).

What we are looking for now are more depositors who are interested in depositing their data onto ChemSpider. These data can be from commercial databases, open access/free access databases or from personal data collections. There are significant benefits to the depositors in terms of creating awareness for your data and hopefully driving traffic to your websites (if appropriate). I’ve put together a short overview regarding the benefits for depositors and you can read it here. Contact me at antonyDOTwilliamsATchemspiderDOTcom if you want to suggest a new data source for me to contact. Onwards and upwards

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Posted by on December 5, 2007 in ChemSpider Services, Community Building


Taverna Workflows Hook-up to ChemSpider Services for Metabolomics

Yesterday I announced the availability of the MassSpec web services for ChemSpider and, less than 24 hours later, I am happy to announce that it is already integrated. Egon Willighagen, one of the members of our Advisory Group, has already reported on his integration to ChemSpider with the intention of speeding up metabolomics analysis. He has used Taverna, a workflow and pipelining tool to set up his workflows. What’s good to see is how easy this was for him to do …well, I assume it was easy since he didn’t need to consult with us. We released the MassSpec web service and voila, he was integrated.

This is what is happening with our other web services too. A number of organizations are now integrated to ChemSpider and using the services on a daily basis.