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# Paper
loael.pdf: loael.md functional-groups.pdf loael-dataset-correlation.pdf rmse.R test-set-validation.csv crossvalidations.R data/common-median.csv
loael.md: loael.Rmd rmse.R
loael.docx: loael.md functional-groups.pdf loael-dataset-correlation.pdf
pandoc --filter pandoc-crossref --filter pandoc-citeproc loael.md -s -o loael.docx
rmse.R: rmse.rb
ruby rmse.rb
crossvalidations.R: crossvalidations.rb
ruby crossvalidations.rb
test-set-validation.csv: test-set-validation.rb
ruby test-set-validation.rb
%.md: %.Rmd
Rscript --vanilla -e "library(knitr); knit('$<');"
%.pdf: %.md
pandoc --filter pandoc-crossref --filter pandoc-citeproc $< -s -o $@
functional-groups.pdf: functional-groups-reduced4R.csv functional-groups.R
R CMD BATCH functional-groups.R
loael-dataset-correlation.pdf: loael-dataset-comparison.rb
ruby loael-dataset-comparison.rb
#data/common-test.csv: create-test-set.rb
#ruby create-test-set.rb
dataset-correlation.R: data/common-test.csv dataset-correlation.R
Rscript dataset-correlation.R
# Validations
crossvalidation.R: data/mazzatorta.csv,data/swiss.csv,data/combined.csv crossvalidation.rb
crossvalidation.rb
test-predictions: data/mazzatorta-test-predictions.csv data/swiss-test-predictions.csv data/combined-test-predictions.csv
data/mazzatorta-test-predictions.csv: test-set-validation.rb data/test.csv data/mazzatorta.csv
ruby test-set-validation.rb mazzatorta.csv
data/swiss-test-predictions.csv: test-set-validation.rb data/test.csv data/swiss.csv
ruby test-set-validation.rb swiss.csv
data/combined-test-predictions.csv: test-set-validation.rb data/test.csv data/combined.csv
ruby test-set-validation.rb combined.csv
# Datasets
datasets: data/median-correlation.csv data/test.csv data/combined.csv data/mazzatorta.csv data/swiss.csv
# Medians for dataset correlation
data/median-correlation.csv: create-median-correlation.rb data/mazzatorta.csv data/swiss.csv
ruby create-median-correlation.rb
# Test set
data/test.csv: create-test.rb data/mazzatorta.csv data/swiss.csv
ruby create-test.rb
# Combined training set
data/combined.csv: create-combined.rb data/mazzatorta.csv data/swiss.csv
ruby create-combined.rb
# Datasets with unique smiles
data/mazzatorta.csv: unique-smiles.rb data/LOAEL_mg_corrected_smiles_mmol.csv
ruby unique-smiles.rb data/LOAEL_mg_corrected_smiles_mmol.csv "mazzatorta"
data/swiss.csv: unique-smiles.rb data/swissRat_chron_LOAEL_mmol.csv
ruby unique-smiles.rb data/swissRat_chron_LOAEL_mmol.csv "swiss"
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