search for: rcdk

Hi, I have a package for which I'm writing a vignette. The vignette looks fine as indicated by R CMD check. However after installing the package (in my personal R library location) doing vignette('rcdk') says Warning message: vignette 'rcdk' *not* found But I can see the PDF file located under rcdk/doc in the R library directory. The header of the Rnw file is % \VignetteIndexEntry{rcdk Tutorial} % \VignettePackage{rcdk} % \VignetteKeywords{} I am totally stumped by this - could...

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 <-...

Hi! Just started working at a lab and have only minimal experience with R. I was wondering if there was a way to write a code that would intake a data set of chemical compounds (ex: H2O, CH3) and be able to give an output column of the molecular weight? I tried some really basic coding to try to work with a being a matrix of data with the assigned variables. if (A<-'H')

I have received a few private emails asking for some simple demonstration of calling Java code from R using the rJava package (which can be installed directly inside R). Here is one example for convolving two vectors (an example in the R manual about linking C with R). First write a Java program public class my_convolve { public static double[] convolve(double[] a, double[] b)

hello , Iam working on the rcdk package ,when i start with it using the load.molecules fuction this is the error message returned Error in if (!file.exists(f) && !grep("http://", f)) stop(paste(f, ": Does not exist", : missing value where TRUE/FALSE needed could someone help me with this,thanks in...

I'm in the process of converting some S3 methods to S4 methods. I have this function : setGeneric("enrichmentCalc", function(rs, organism, seqLen, ...){standardGeneric("enrichmentCalc")}) setMethod("enrichmentCalc", c("GenomeDataList", "BSgenome"), function(rs, organism, seqLen, ...) { ... ... ... })

....utils (1.4.3), r2dRue (1.0.1), R2HTML (2.1), R2jags (0.02-08), r2lh (0.6.1), R2wd (1.3.0), r4ss (1.06), rainbow (2.0), rake (1.1), random.polychor.pa (1.1.1), randomForest (4.5-35), randomLCA (0.7-3), randomSurvivalForest (3.6.3), rangeMapper (0.0-4), Rassoc (1.03), rattle (2.5.35), rbugs (0.4-3), rcdk (2.9.23), rcdklibs (1.3.4.2), Rcmdr (1.5-6), RcmdrPlugin.DoE (0.6-14), RcmdrPlugin.epack (1.2.4), RcmdrPlugin.FactoMineR (1.01), RcmdrPlugin.TeachingDemos (1.0-5), rcom (2.2-3), Rcpp (0.8.4), RcppArmadillo (0.2.3), RCurl (1.4-2), relsurv (1.6), rEMM (1.0-0), RExcelInstaller (3.1-5), RFinanceYJ (0.1...