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dendogram
2012 Sep 14
0
rcdk package, fingerprint without name?
Hi!
I have a question concerning the rcdk package:
I generated a test sdf-file 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...