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Diffstat (limited to 'scripts/tsne-cdk-coordinates.R')
| -rw-r--r-- | scripts/tsne-cdk-coordinates.R | 11 |
1 files changed, 11 insertions, 0 deletions
diff --git a/scripts/tsne-cdk-coordinates.R b/scripts/tsne-cdk-coordinates.R new file mode 100644 index 0000000..f9baff9 --- /dev/null +++ b/scripts/tsne-cdk-coordinates.R @@ -0,0 +1,11 @@ +#!/usr/bin/env Rscript +library(Rtsne) +library(ggplot2) +args = commandArgs(trailingOnly=TRUE) +data = read.csv(args[1],header=F) +smi = data[,1] +data[,1] = NULL +m = as.matrix(data) +set.seed(66) +tsne = Rtsne(m,verbose=T,check_duplicates=F) +write.csv(data.frame(smiles= smi, x = tsne$Y[,1], y = tsne$Y[,2]),args[2],row.names=F) |