Macs in Chemistry

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Cheminformatics in R

Cheminformatics in R Workshop at the EBI on 17th May 2010, cost £25.00

Full details are

The R programming environment has emerged as a powerful platform for a variety of bioinformatics and chemometric analysis. However, for chemometric and cheminformatics problems, the environment does not natively support manipulation of molecular representations. This session will describe how the integration of the CDK with R provides the ability to load, manipulate and analyse chemical structure and associated data seamlessly within the R environment. The session will start with a brief R tutorial and then explore the capabilities of the R-CDK package using examples from QSAR modelling and similarity searching. We will also learn about the R-Pubchem package that allows one to directly access PubChem structure and bioassay data from within R. The session will end with a discussion on how the packages can be extended by writing R or Java code.
Dr Rajarshi Guha is a research scientist at the NIH Chemical Genomics Center and has been using R for QSAR modelling and chemical data mining for the last 7 years.

EMBL-EBI IT Training Room, European Bioinformatics Institute, Wellcome Trust Genome Campus, Hinxton, Cambridge, CB10 1SD, UK

There is also a Metabolomics workshop.
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