Open Chemistry at the American Chemical Society Meeting

September 7, 2012

Two weeks ago, Kyle and I took the train down to Philadelphia, PA to attend the American Chemical Society meeting and present some of the latest developments in Avogadro and Open Chemistry. I presented some of the history and recent developments in “Avogadro, Open Chemistry and Semantics” at the Skolnik Symposium in the morning session, with Kyle presenting our work in “Exploring Large Chemical Data Sets” in the afternoon session. It was a pleasure taking part in the session, and sharing our work and that of others in this area. Some of the slides from the symposium are available here. In the evening, we also presented a poster summarizing the current work being done at Kitware on Open Chemistry (shown below).

This was a great opportunity to meet with old colleagues and meet new people in the area of chemical informatics and computational chemistry. It was also Kyle’s first talk at a conference and he did a great job in such a short amount of time, showing the work we have been doing in chemical informatics on the desktop. The Avogadro paper was published in provisional form the week before the conference, and reached the number one spot on most accessed articles on the day of our talks! It is open access and discusses the work that went into Avogadro over the last five years.

There is a great deal of momentum in the community around open source, open data, and open standards, as promoted by the Blue Obelisk unorganization. It was great to see such a diverse mixture of academics, national labs, and people working in industry at the event (with many more academics as is normally the case at the ACS meeting). Congratulations to Peter Murrary-Rust and Henry Rzepa on winning the Herman Skolnik Award, and thank you for inviting us to take part in the symposium!

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