search for: tanimoto

...es I found on IEEE were modeling electricity load and it worked pretty well with the data I have. However, I can't seem to find how to do that in R. I've read the help files a few times, but to no avail. Is it possible? I hope I'm missing something straightforward. Thank you, Paulo Tanimoto University of Arizona

Hi, I am trying to see if I can use R to perform more rigorous regression analysis. I wonder if the fingerprint package is able to handle pipeline pilot fingerprints (ECFC6 etc) now. Thank you, Eric [[alternative HTML version deleted]]

...e with 3 molecules in it and tried to perform clustering by fingerprints and plot the results in a dendogramm. This is what I did: mols <- load.molecules ("molecules.sdf") fp.list <- lapply (mols, get.fingerprint, 'maccs') fp.dist <- fp.sim.matrix (fp.list, method='tanimoto') fp.dist <- as.dist(1-fp.dist= clus.hier <- hclust (fp.dist, method='ward') plot (clus.hier, label=FALSE) When I did so, plot generated a dendogramm, but the "lines" were not labeled - so I could not see which molecule clusters with the other. When I checked the outcom...

..., moe.lf or bci.lf for examples) The other issue is how one evaluates similarity between variable length feature fingerprints, such as ECFPs. One approach is to map the features into a fixed length bit string. Another approach is to just look at intersections and unions of features to evaluate the Tanimoto score. It seems to me that the former leads to loss of resolution and that the latter could lead to generally low Tanimoto scores. Do you know what Pipeline Pilot does? -- Rajarshi Guha NIH Chemical Genomics Center ------------------------------ Message: 42 Date: Wed, 13 Oct 2010 17:08:42 +02...