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authorgebele <gebele@in-silico.ch>2018-03-16 10:39:35 +0100
committergebele <gebele@in-silico.ch>2018-03-16 10:39:35 +0100
commit9baf1bcaf24e951f7d0f1efcf9885dbe3bfe2259 (patch)
tree0554497d255ed1be08d3e1246328e4e30ec0f0fd
parent41190556d2c02d8ebf3ac01edda3f7f8e41bad9d (diff)
adjusted link destinations
-rw-r--r--loael.Rmd18
1 files changed, 9 insertions, 9 deletions
diff --git a/loael.Rmd b/loael.Rmd
index 66e73e6..7682d36 100644
--- a/loael.Rmd
+++ b/loael.Rmd
@@ -137,9 +137,9 @@ of `r length(m$SMILES)` LOAEL values for `r length(unique(m$SMILES))` unique
chemical structures.
The Nestlé database can be obtained from the following GitHub links:
- - original data: [https://github.com/opentox/loael-paper/blob/revision/data/LOAEL_mg_corrected_smiles_mmol.csv](https://github.com/opentox/loael-paper/blob/revision/data/LOAEL_mg_corrected_smiles_mmol.csv)
- - unique smiles: [https://github.com/opentox/loael-paper/blob/revision/data/mazzatorta.csv](https://github.com/opentox/loael-paper/blob/revision/data/mazzatorta.csv)
- - -log10 transfomed LOAEL: [https://github.com/opentox/loael-paper/blob/revision/data/mazzatorta_log10.csv](https://github.com/opentox/loael-paper/blob/revision/data/mazzatorta_log10.csv).
+ - original data: [https://github.com/opentox/loael-paper/tree/master/data/LOAEL_mg_corrected_smiles_mmol.csv](https://github.com/opentox/loael-paper/tree/master/data/LOAEL_mg_corrected_smiles_mmol.csv)
+ - unique smiles: [https://github.com/opentox/loael-paper/tree/master/data/mazzatorta.csv](https://github.com/opentox/loael-paper/tree/master/data/mazzatorta.csv)
+ - -log10 transfomed LOAEL: [https://github.com/opentox/loael-paper/tree/master/data/mazzatorta_log10.csv](https://github.com/opentox/loael-paper/tree/master/data/mazzatorta_log10.csv).
### Swiss Food Safety and Veterinary Office (FSVO) database
@@ -152,9 +152,9 @@ described elsewhere [@Zarn2011, @Zarn2013]. The
FSVO-database consists of `r length(s$SMILES)` rat LOAEL values for `r length(unique(s$SMILES))` unique chemical
structures. It can be obtained from the following GitHub links:
- - original data: [https://github.com/opentox/loael-paper/blob/revision/data/NOAEL-LOAEL_SMILES_rat_chron.csv](https://github.com/opentox/loael-paper/blob/revision/data/NOAEL-LOAEL_SMILES_rat_chron.csv)
- - unique smiles and mmol/kg_bw/day units: [https://github.com/opentox/loael-paper/blob/revision/data/swiss.csv](https://github.com/opentox/loael-paper/blob/revision/data/swiss.csv)
- - -log10 transfomed LOAEL: [https://github.com/opentox/loael-paper/blob/revision/data/swiss_log10.csv](https://github.com/opentox/loael-paper/blob/revision/data/swiss_log10.csv)
+ - original data: [https://github.com/opentox/loael-paper/tree/master/data/NOAEL-LOAEL_SMILES_rat_chron.csv](https://github.com/opentox/loael-paper/tree/master/data/NOAEL-LOAEL_SMILES_rat_chron.csv)
+ - unique smiles and mmol/kg_bw/day units: [https://github.com/opentox/loael-paper/tree/master/data/swiss.csv](https://github.com/opentox/loael-paper/tree/master/data/swiss.csv)
+ - -log10 transfomed LOAEL: [https://github.com/opentox/loael-paper/tree/master/data/swiss_log10.csv](https://github.com/opentox/loael-paper/tree/master/data/swiss_log10.csv)
### Preprocessing
@@ -175,7 +175,7 @@ significant digits. For prediction, validation and visualisation purposes
Two derived datasets were obtained from the original databases:
The [*test*
-dataset](https://github.com/opentox/loael-paper/blob/revision/data/test_log10.csv)
+dataset](https://github.com/opentox/loael-paper/tree/master/data/test_log10.csv)
contains data from compounds that occur in both databases. LOAEL values equal
at five significant digits were considered as duplicates originating from the
same study/publication and only one instance was kept in the test dataset. The
@@ -186,7 +186,7 @@ unique chemical structures and was used for
- comparing model predictions with experimental variability.
The [*training*
-dataset](https://github.com/opentox/loael-paper/blob/revision/data/training_log10.csv)
+dataset](https://github.com/opentox/loael-paper/tree/master/data/training_log10.csv)
is the union of the Nestlé and the FSVO databases and it was used to build
predictive models. LOAEL duplicates were removed using the same criteria as for
the test dataset. The training dataset has `r length(c$SMILES)` LOAEL values
@@ -363,7 +363,7 @@ frequency of functional groups from the OpenBabel FP4 fingerprint. [@fig:fg]
shows the frequency of functional groups in both databases. `r length(fg$V1)`
functional groups with a frequency > 25 are depicted, the complete table for
all functional groups can be found in the supplemental
-material at [GitHub](https://github.com/opentox/loael-paper/blob/revision/data/functional-groups.csv).
+material at [GitHub](https://github.com/opentox/loael-paper/tree/master/data/functional-groups.csv).
![Frequency of functional groups.](figures/functional-groups.pdf){#fig:fg}