diff options
Diffstat (limited to 'scripts/pa-table.rb')
| -rwxr-xr-x | scripts/pa-table.rb | 8 |
1 files changed, 4 insertions, 4 deletions
diff --git a/scripts/pa-table.rb b/scripts/pa-table.rb index 1b8ecc8..2137e87 100755 --- a/scripts/pa-table.rb +++ b/scripts/pa-table.rb @@ -14,7 +14,7 @@ File.read("data/pyrrolizidine-alkaloids/pa-groups.csv").each_line do |l| tab << items end -tab[0] += ["CID","SMILES","Canonical SMILES","Measured","lazar-MP2D","lazar-MP2D-high-confidence","lazar-CDK","lazar-CDK-high-confidence"] +tab[0] += ["CID","SMILES","Canonical SMILES","Measured","lazar-MP2D","lazar-high-confidence-MP2D","lazar-CDK","lazar-high-confidence-CDK"] i = 0 File.read("data/pyrrolizidine-alkaloids/180920_PA_complete_SMILES.csv").each_line do |l| @@ -66,8 +66,8 @@ Dir["pyrrolizidine-alkaloids/R/PA.*.outcome.csv"].each do |r| end =end -Dir["pyrrolizidine-alkaloids/cdk/tensorflow/*.csv"].each do |r| - tab[0] << "TF-"+r.sub('pyrrolizidine-alkaloids/tensorflow/pred.','').sub('.v5-ext-Padel-2D.csv','').sub("lr2","LR-scikit").sub("lr","LR-sgd").sub("rf","RF").sub("nn","NN").sub("svm","SVM") +Dir["pyrrolizidine-alkaloids/mp2d/tensorflow/*.csv"].each do |r| + tab[0] << r.sub('pyrrolizidine-alkaloids/mp2d/tensorflow/pred.','').sub(/\..*csv/,'').sub("lr2","LR-scikit").sub("lr","LR-sgd").sub("rf","RF").sub("nn","NN").sub("svm","SVM")+"-MP2D" i = 0 File.read(r).each_line do |l| if i > 0 @@ -79,7 +79,7 @@ Dir["pyrrolizidine-alkaloids/cdk/tensorflow/*.csv"].each do |r| end Dir["pyrrolizidine-alkaloids/cdk/tensorflow/*.csv"].each do |r| - tab[0] << "TF-"+r.sub('pyrrolizidine-alkaloids/tensorflow/pred.','').sub('.v5-ext-Padel-2D.csv','').sub("lr2","LR-scikit").sub("lr","LR-sgd").sub("rf","RF").sub("nn","NN").sub("svm","SVM") + tab[0] << r.sub('pyrrolizidine-alkaloids/cdk/tensorflow/pred.','').sub(/\..*csv/,'').sub("lr2","LR-scikit").sub("lr","LR-sgd").sub("rf","RF").sub("nn","NN").sub("svm","SVM")+"-CDK" i = 0 File.read(r).each_line do |l| if i > 0 |