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author | Christoph Helma <helma@in-silico.ch> | 2021-03-18 16:48:36 +0100 |
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committer | Christoph Helma <helma@in-silico.ch> | 2021-03-18 16:48:36 +0100 |
commit | 83591831c6e36c36d87159acba6afdfedab95522 (patch) | |
tree | aeab99f16956468d432b24ecabf447fb06ab8e66 /models/mutagenicity-mp2d/Makefile | |
parent | 1dcd741a5bff8dc41abf0840f59031eb557ff230 (diff) |
fingerprint predictions addedsingle-input-file
Diffstat (limited to 'models/mutagenicity-mp2d/Makefile')
-rw-r--r-- | models/mutagenicity-mp2d/Makefile | 34 |
1 files changed, 4 insertions, 30 deletions
diff --git a/models/mutagenicity-mp2d/Makefile b/models/mutagenicity-mp2d/Makefile index b80be6d..7e870b1 100644 --- a/models/mutagenicity-mp2d/Makefile +++ b/models/mutagenicity-mp2d/Makefile @@ -1,49 +1,23 @@ -SRC = Mutagenicity-Salmonella_typhimurium.csv LAZAR_BIN = ../../bin -MODEL = independent-variable-type dependent-variable-type dependent-variable-values similarity-thresholds independent-variables dependent-variables smiles metadata.json -all: crossvalidation/summaries - -model: $(MODEL) +all: crossvalidation/summary-all.csv metadata.json # Crossvalidation -crossvalidation/summaries: crossvalidation - $(LAZAR_BIN)/classification-summary.rb crossvalidation - -crossvalidation: $(MODEL) - $(LAZAR_BIN)/crossvalidation.rb . +crossvalidation/summary-all.csv: mutagenicity.csv + $(LAZAR_BIN)/lazar -t $< -x # Model +# TODO fingerprint generation independent-variables: smiles $(LAZAR_BIN)/fingerprints.rb smiles > $@ -dependent-variables: $(SRC) - cut -f2 -d ',' $< | sed '1d' > $@ - -smiles: $(SRC) - cut -f1 -d ',' $< | sed '1d' > $@ - # Metadata metadata.json: echo '{"species":"Salmonella typhimurium","endpoint":"Mutagenicity","source":"http://cheminformatics.org/datasets/bursi/cas_4337.zip, http://doc.ml.tu-berlin.de/toxbenchmark/Mutagenicity_N6512.csv, https://data.europa.eu/euodp/data/storage/f/2017-07-19T142131/GENOTOX data and dictionary.xls","qmrf":{"group":"QMRF 4.10. Mutagenicity","name":"OECD 471 Bacterial Reverse Mutation Test"}}' > $@ -# Model parameters - -independent-variable-type: - echo "binary" > $@ - -dependent-variable-type: - echo "binary" > $@ - -dependent-variable-values: - echo -e "\"0\"\n\"1\"" > $@ - -similarity-thresholds: - echo -e "0.2\n0.5" > $@ - # Merge data Mutagenicity-Salmonella_typhimurium.csv: download/efsa.csv download/hansen.csv download/kazius.csv |