The CDK/Metabolomics/Chemometrics Unconference results

April 7, 2008

(This article was first published on chem-bla-ics, and kindly contributed to R-bloggers)

As announced earlier, Miguel, Velitchka, Christoph and I held a small CDK/Metabolomics/Chemometrics unconference. We started late, and did not have an evening program, resulting in not overly much results. However, we did do molecular chemometrics.

We used the R statistics software together with Rajarshi’s rcdk package (an R wrapper around the CDK library) and Ron’s (my PhD supervisor) PLS package (see this paper), to predict retention indices for a number of metabolites.

We ended up with this R script:

mols = load.molecules("data_cdk.sdf")
selection = get.desc.names()
selection = selection[-which(selection=="org.openscience.cdk.qsar.descriptors.molecular.AminoAcidCountDescriptor")]
x = eval.desc(mols, selection, verbose=TRUE)
x2 = x[,apply(x, 2, function(a) {all(!})]
y = read.table("data_cdk_RI")
input = data.frame(x2, y)
pls.model = plsr(V1 ~ ., 50, data=input, validation="CV")
plot(pls.model, ncomp=20)
abline(0,1, col="red")
plot(pls.model, "loadings", comps=1:2)

The AminoAcidCountDescriptor threw us a NullPointerException and there were a few NAs in the resulting matrix. The CV results were not so good as Velitchka’s best models, but still a good start:

No variable selection; 200 objects, 190 variables.


  • Can we do this in Bioclipse2 too?
  • Can we improve the default CDK descriptor parameters to maximize the column count?
  • Rajarshi, what would be involved to write some wrapper code for atomic descriptors for rcdk?

To leave a comment for the author, please follow the link and comment on their blog: chem-bla-ics. offers daily e-mail updates about R news and tutorials on topics such as: Data science, Big Data, R jobs, visualization (ggplot2, Boxplots, maps, animation), programming (RStudio, Sweave, LaTeX, SQL, Eclipse, git, hadoop, Web Scraping) statistics (regression, PCA, time series, trading) and more...

If you got this far, why not subscribe for updates from the site? Choose your flavor: e-mail, twitter, RSS, or facebook...

Comments are closed.

Search R-bloggers


Never miss an update!
Subscribe to R-bloggers to receive
e-mails with the latest R posts.
(You will not see this message again.)

Click here to close (This popup will not appear again)