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| author | Christoph Helma <helma@in-silico.ch> | 2021-02-22 23:43:40 +0100 |
|---|---|---|
| committer | Christoph Helma <helma@in-silico.ch> | 2021-02-22 23:43:40 +0100 |
| commit | eca6889b784583bc0e9fb338d7b53d4c9b530dc4 (patch) | |
| tree | fbb7c6d42ac61964c2f4e70f23e081d691b7d50c /scripts/tsne-mp2d-coordinates.R | |
| parent | ed83d4c5347ebf43b2de55782b290b66bada4561 (diff) | |
new scripts and files added
Diffstat (limited to 'scripts/tsne-mp2d-coordinates.R')
| -rw-r--r-- | scripts/tsne-mp2d-coordinates.R | 12 |
1 files changed, 12 insertions, 0 deletions
diff --git a/scripts/tsne-mp2d-coordinates.R b/scripts/tsne-mp2d-coordinates.R new file mode 100644 index 0000000..ef97595 --- /dev/null +++ b/scripts/tsne-mp2d-coordinates.R @@ -0,0 +1,12 @@ +#!/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) +dist = as.dist(m) +set.seed(66) +tsne = Rtsne(dist,verbose=T,is_distance=T) +write.csv(data.frame(smiles= smi, x = tsne$Y[,1], y = tsne$Y[,2]),args[2],row.names=F) |