1 files changed, 33 insertions, 0 deletions
diff --git a/scripts/dataset-variability.R b/scripts/dataset-variability.R
new file mode 100755
index 0000000..775fd03
--- /dev/null
+++ b/scripts/dataset-variability.R
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+library(ggplot2)
+library(grid)
+library(gridExtra)
+
+m = read.csv("data/mazzatorta.csv",header=T)
+s = read.csv("data/swiss.csv",header=T)
+
+m.dupsmi = unique(m$SMILES[duplicated(m$SMILES)])
+s.dupsmi = unique(s$SMILES[duplicated(s$SMILES)])
+m.dup = m[m$SMILES %in% m.dupsmi,]
+s.dup = s[s$SMILES %in% s.dupsmi,]
+
+m.dup$LOAEL= -log10(m.dup$LOAEL)
+s.dup$LOAEL= -log10(s.dup$LOAEL)
+m.dup$SMILES <- reorder(m.dup$SMILES,m.dup$LOAEL)
+s.dup$SMILES <- reorder(s.dup$SMILES,s.dup$LOAEL)
+
+p1 <- ggplot(m.dup, aes(SMILES,LOAEL),ymin = min(LOAEL), ymax=max(LOAEL)) + ylab('-log(LOAEL mg/kg_bw/day)') + xlab('Compound') + theme(axis.text.x = element_blank()) + geom_point() + ggtitle("Mazzatorta") + ylim(-1,4)
+p2 <- ggplot(s.dup, aes(SMILES,LOAEL),ymin = min(LOAEL), ymax=max(LOAEL)) + ylab('-log(LOAEL mg/kg_bw/day)') + xlab('Compound') + theme(axis.text.x = element_blank()) + geom_point() + ggtitle("Swiss Federal Office") + ylim(-1,4)
+
+#pdf('figure/dataset-variability.pdf')
+#grid.arrange(p1,p2,ncol=1)
+#dev.off()
+
+data <- read.csv("data/test.csv",header=T)
+data$LOAEL = -log(data$LOAEL)
+data$SMILES <- reorder(data$SMILES,data$LOAEL)
+img = ggplot(data,aes(SMILES,LOAEL,ymin = min(LOAEL), ymax=max(LOAEL),color=Dataset)) + geom_point()
+img <- img + ylab('-log(LOAEL mg/kg_bw/day)') + xlab('Compound') + theme(axis.text.x = element_blank())  + theme(legend.title=element_blank())
+img = img + scale_fill_discrete(breaks=c("Mazzatorta", "Both", "Swiss Federal Office"))
+img = img 
+
+ggsave(file='figure/dataset-variability.pdf', plot=img, width=12,height=8)