So much to do, so little time

Trying to squeeze sense out of chemical data

Cheminformatics and R at the EBI

with 5 comments

Finally all the paper work is in place for me to visit the EBI in May to run a hands-on workshop on doing cheminformatics in R. This is part of a two day program. On May 17th I will be discussing the use of the rcdk and rpubchem packages, considering a variety of use cases such as QSAR modeling and fingerprint similarity. I’ll also be touching on the CDK,¬†as that’s the underlying toolkit. The second day, May 18th, run by Stefan Neumann, Paul Benton and David Broadhurst will focus on handling and analyzing mass spectrometry data in R.

I’m really looking forward to this trip and the chance to discuss these packages as well as get feedback on what’s useful and what’s not. If any readers are attending and would like me to cover specific topics, feel free to drop me a line.

I’ll be reaching London on May 14th, visiting some friends and then heading to Hinxton on May 16th.¬†Another reason I’m looking forward to the trip (in addition to some good fish and chips) is that I get to visit Harrogate, where I grew up.

Written by Rajarshi Guha

March 10th, 2010 at 2:11 am

Posted in software,cheminformatics

Tagged with ,

5 Responses to 'Cheminformatics and R at the EBI'

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  1. It must be a interesting workshop. I’m quite intested in reading fingerprint data from other programmes and access PubChem dataset in R. See you in hinxton.

    Duan Lian

    10 Mar 10 at 10:14 am

  2. Didn’t realize you were at the EBI (just saw your dinner picture). It’ll be great to meet up!

    Rajarshi Guha

    12 Mar 10 at 12:52 pm

  3. Looking forward to it. It’s good to see the EBI becoming a cheminformatics hotspot.

    Noel O'Boyle

    16 Mar 10 at 9:41 pm

  4. Wow! Welcome to EBI! Kindly let me know if we can meet while you are at EBI…. :-)


    20 Mar 10 at 10:18 pm

  5. Thanks Asad. I plan to get to Hinxton Sat night or Sun morning, so we should be able to meet up at one point

    Rajarshi Guha

    25 Mar 10 at 4:58 am

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