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rajarshi/moliter.R

Created November 25, 2021 15:30
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moliter.R
library(rcdk)
f <- function(mol) {
tmp <- get.murcko.fragments(list(mol), min.frag.size=3)[[1]]
cat("\rProcessed molregno",get.property(mol, 'cdk:Title'), 'which had',
length(tmp$rings), 'rings and', length(tmp$frameworks), 'frameworks')git
return(tmp)
}
miter <- iload.molecules('/Users/guha/chembl28_10k.smi', type='smi')
frags <- foreach(mol=miter) %do% f(mol)
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