cleanup, scripts adjusted, improved figures

1 files changed, 98 insertions, 82 deletions

diff --git a/pyrrolizidine-alkaloids/summary.yaml b/pyrrolizidine-alkaloids/summary.yaml
index 8eeff47..a345958 100644
--- a/pyrrolizidine-alkaloids/summary.yaml
+++ b/pyrrolizidine-alkaloids/summary.yaml
@@ -1,85 +1,101 @@
 ---
 :pa:
   :n: 602
-  :lazar:
-    :mp2d:
-      :all:
-        :n: 560
-        :mut: 111
-        :non_mut: 449
-        :n_perc: 93
-        :mut_perc: 20
-        :non_mut_perc: 80
-      :high_confidence:
-        :n: 301
-        :mut: 76
-        :non_mut: 225
-        :n_perc: 50
-        :mut_perc: 25
-        :non_mut_perc: 75
-    :padel:
-      :all:
-        :n: 600
-        :mut: 83
-        :non_mut: 517
-        :n_perc: 100
-        :mut_perc: 14
-        :non_mut_perc: 86
-      :high_confidence:
-        :n: 0
-        :mut: 0
-        :non_mut: 0
-        :n_perc: 0
-        :mut_perc: 0
-        :non_mut_perc: 0
-  :r:
-    :rf:
-      :n: 602
-      :mut: 118
-      :non_mut: 484
-      :n_perc: 100
-      :mut_perc: 20
-      :non_mut_perc: 80
-    :svm:
-      :n: 602
-      :mut: 124
-      :non_mut: 478
-      :n_perc: 100
-      :mut_perc: 21
-      :non_mut_perc: 79
-    :dl:
-      :n: 602
-      :mut: 127
-      :non_mut: 475
-      :n_perc: 100
-      :mut_perc: 21
-      :non_mut_perc: 79
-  :tf:
-    :rf:
-      :n: 602
-      :mut: 88
-      :non_mut: 514
-      :n_perc: 100
-      :mut_perc: 15
-      :non_mut_perc: 85
-    :lr_sgd:
-      :n: 602
-      :mut: 28
-      :non_mut: 574
-      :n_perc: 100
-      :mut_perc: 5
-      :non_mut_perc: 95
-    :lr_scikit:
-      :n: 602
-      :mut: 78
-      :non_mut: 524
-      :n_perc: 100
-      :mut_perc: 13
-      :non_mut_perc: 87
-    :nn:
-      :n: 602
-      :mut: 97
-      :non_mut: 505
-      :n_perc: 100
-      :mut_perc: 16
-      :non_mut_perc: 84
+  :lazar_all_mp2d:
+    :n: 560
+    :mut: 111
+    :non_mut: 449
+    :n_perc: 93
+    :mut_perc: 20
+    :non_mut_perc: 80
+  :lazar_high_confidence_mp2d:
+    :n: 301
+    :mut: 76
+    :non_mut: 225
+    :n_perc: 50
+    :mut_perc: 25
+    :non_mut_perc: 75
+  :lazar_all_cdk:
+    :n: 560
+    :mut: 111
+    :non_mut: 449
+    :n_perc: 93
+    :mut_perc: 20
+    :non_mut_perc: 80
+  :lazar_high_confidence_cdk:
+    :n: 301
+    :mut: 76
+    :non_mut: 225
+    :n_perc: 50
+    :mut_perc: 25
+    :non_mut_perc: 75
+  :lr_sgd_mp2d:
+    :n: 602
+    :mut: 127
+    :non_mut: 475
+    :n_perc: 100
+    :mut_perc: 21
+    :non_mut_perc: 79
+  :lr_scikit_mp2d:
+    :n: 602
+    :mut: 118
+    :non_mut: 484
+    :n_perc: 100
+    :mut_perc: 20
+    :non_mut_perc: 80
+  :nn_mp2d:
+    :n: 602
+    :mut: 124
+    :non_mut: 478
+    :n_perc: 100
+    :mut_perc: 21
+    :non_mut_perc: 79
+  :rf_mp2d:
+    :n: 602
+    :mut: 28
+    :non_mut: 574
+    :n_perc: 100
+    :mut_perc: 5
+    :non_mut_perc: 95
+  :svm_mp2d:
+    :n: 602
+    :mut: 78
+    :non_mut: 524
+    :n_perc: 100
+    :mut_perc: 13
+    :non_mut_perc: 87
+  :lr_sgd_cdk:
+    :n: 602
+    :mut: 97
+    :non_mut: 505
+    :n_perc: 100
+    :mut_perc: 16
+    :non_mut_perc: 84
+  :lr_scikit_cdk:
+    :n: 602
+    :mut: 88
+    :non_mut: 514
+    :n_perc: 100
+    :mut_perc: 15
+    :non_mut_perc: 85
+  :nn_cdk:
+    :n: 602
+    :mut: 150
+    :non_mut: 452
+    :n_perc: 100
+    :mut_perc: 25
+    :non_mut_perc: 75
+  :rf_cdk:
+    :n: 602
+    :mut: 10
+    :non_mut: 592
+    :n_perc: 100
+    :mut_perc: 2
+    :non_mut_perc: 98
+  :svm_cdk:
+    :n: 602
+    :mut: 18
+    :non_mut: 584
+    :n_perc: 100
+    :mut_perc: 3
+    :non_mut_perc: 97