From eca6889b784583bc0e9fb338d7b53d4c9b530dc4 Mon Sep 17 00:00:00 2001
From: Christoph Helma <helma@in-silico.ch>
Date: Mon, 22 Feb 2021 23:43:40 +0100
Subject: new scripts and files added

---
 scripts/tsne-mp2d-coordinates.R | 12 ++++++++++++
 1 file changed, 12 insertions(+)
 create mode 100644 scripts/tsne-mp2d-coordinates.R

(limited to 'scripts/tsne-mp2d-coordinates.R')

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)
-- 
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