From 7bbe4c444523f281d07f79aa8d0a4719668c3c80 Mon Sep 17 00:00:00 2001
From: Christoph Helma <helma@in-silico.ch>
Date: Sat, 20 Mar 2021 00:14:10 +0100
Subject: manuscript update

---
 data.yaml | 212 +++++++++++++++++++++++++++++++-------------------------------
 1 file changed, 106 insertions(+), 106 deletions(-)

(limited to 'data.yaml')

diff --git a/data.yaml b/data.yaml
index 360899a..7eed171 100644
--- a/data.yaml
+++ b/data.yaml
@@ -1,39 +1,39 @@
 ---
 :cv:
   mp2d_lazar_all:
-    :tp: 3327
-    :fp: 827
-    :tn: 3049
-    :fn: 574
-    :n: 7777
+    :tp: 3329
+    :fp: 856
+    :tn: 3031
+    :fn: 566
+    :n: 7782
     :acc: 0.82
     :tpr: 0.85
-    :fpr: 0.21
-    :tnr: 0.79
+    :fpr: 0.22
+    :tnr: 0.78
     :ppv: 0.8
     :npv: 0.84
     :acc_perc: 82
     :tpr_perc: 85
-    :tnr_perc: 79
+    :tnr_perc: 78
     :ppv_perc: 80
     :npv_perc: 84
   mp2d_lazar_high_confidence:
-    :tp: 2959
-    :fp: 639
-    :tn: 2302
-    :fn: 400
-    :n: 6300
+    :tp: 2827
+    :fp: 579
+    :tn: 2107
+    :fn: 351
+    :n: 5864
     :acc: 0.84
-    :tpr: 0.88
+    :tpr: 0.89
     :fpr: 0.22
     :tnr: 0.78
-    :ppv: 0.82
-    :npv: 0.85
+    :ppv: 0.83
+    :npv: 0.86
     :acc_perc: 84
-    :tpr_perc: 88
+    :tpr_perc: 89
     :tnr_perc: 78
-    :ppv_perc: 82
-    :npv_perc: 85
+    :ppv_perc: 83
+    :npv_perc: 86
   mp2d_rf:
     :tp: 3196
     :fp: 749
@@ -120,39 +120,39 @@
     :ppv_perc: 85
     :npv_perc: 84
   cdk_lazar_all:
-    :tp: 370
-    :fp: 345
-    :tn: 54
-    :fn: 42
-    :n: 811
-    :acc: 0.52
-    :tpr: 0.9
-    :fpr: 0.86
-    :tnr: 0.14
-    :ppv: 0.52
-    :npv: 0.56
-    :acc_perc: 52
-    :tpr_perc: 90
-    :tnr_perc: 14
-    :ppv_perc: 52
-    :npv_perc: 56
+    :tp: 3131
+    :fp: 723
+    :tn: 2881
+    :fn: 618
+    :n: 7353
+    :acc: 0.82
+    :tpr: 0.84
+    :fpr: 0.2
+    :tnr: 0.8
+    :ppv: 0.81
+    :npv: 0.82
+    :acc_perc: 82
+    :tpr_perc: 84
+    :tnr_perc: 80
+    :ppv_perc: 81
+    :npv_perc: 82
   cdk_lazar_high_confidence:
-    :tp: 370
-    :fp: 345
-    :tn: 54
-    :fn: 42
-    :n: 811
-    :acc: 0.52
-    :tpr: 0.9
-    :fpr: 0.86
-    :tnr: 0.14
-    :ppv: 0.52
-    :npv: 0.56
-    :acc_perc: 52
-    :tpr_perc: 90
-    :tnr_perc: 14
-    :ppv_perc: 52
-    :npv_perc: 56
+    :tp: 2294
+    :fp: 407
+    :tn: 1838
+    :fn: 333
+    :n: 4872
+    :acc: 0.85
+    :tpr: 0.87
+    :fpr: 0.18
+    :tnr: 0.82
+    :ppv: 0.85
+    :npv: 0.85
+    :acc_perc: 85
+    :tpr_perc: 87
+    :tnr_perc: 82
+    :ppv_perc: 85
+    :npv_perc: 85
   cdk_rf:
     :tp: 3267
     :fp: 568
@@ -295,19 +295,19 @@
     :mut_perc: 14
     :non_mut_perc: 86
   :cdk_lazar_all:
-    :n: 560
-    :mut: 111
-    :non_mut: 449
-    :n_perc: 93
-    :mut_perc: 20
-    :non_mut_perc: 80
+    :n: 500
+    :mut: 193
+    :non_mut: 307
+    :n_perc: 83
+    :mut_perc: 39
+    :non_mut_perc: 61
   :cdk_lazar_high_confidence:
-    :n: 301
-    :mut: 76
-    :non_mut: 225
-    :n_perc: 50
-    :mut_perc: 25
-    :non_mut_perc: 75
+    :n: 246
+    :mut: 111
+    :non_mut: 135
+    :n_perc: 41
+    :mut_perc: 45
+    :non_mut_perc: 55
   :cdk_rf:
     :n: 602
     :mut: 10
@@ -346,64 +346,64 @@
   :groups:
     :Retronecine:
       :n: 392
-      :mut: 629
-      :non_mut: 4547
-      :n_pred: 5176
-      :mut_perc: 12
-      :non_mut_perc: 87
+      :mut: 762
+      :non_mut: 4292
+      :n_pred: 5054
+      :mut_perc: 15
+      :non_mut_perc: 84
     :Otonecine:
       :n: 46
-      :mut: 458
-      :non_mut: 176
-      :n_pred: 634
-      :mut_perc: 72
-      :non_mut_perc: 27
+      :mut: 407
+      :non_mut: 216
+      :n_pred: 623
+      :mut_perc: 65
+      :non_mut_perc: 34
     :Platynecine:
       :n: 140
-      :mut: 76
-      :non_mut: 1588
-      :n_pred: 1664
-      :mut_perc: 4
-      :non_mut_perc: 95
+      :mut: 91
+      :non_mut: 1579
+      :n_pred: 1670
+      :mut_perc: 5
+      :non_mut_perc: 94
     :N_oxide:
       :n: 84
-      :mut: 27
-      :non_mut: 1017
-      :n_pred: 1044
-      :mut_perc: 2
-      :non_mut_perc: 97
+      :mut: 59
+      :non_mut: 993
+      :n_pred: 1052
+      :mut_perc: 5
+      :non_mut_perc: 94
     :Dehydropyrrolizidine:
       :n: 23
-      :mut: 54
-      :non_mut: 202
-      :n_pred: 256
-      :mut_perc: 21
-      :non_mut_perc: 78
+      :mut: 74
+      :non_mut: 194
+      :n_pred: 268
+      :mut_perc: 27
+      :non_mut_perc: 72
     :Tertiary_PA:
       :n: 495
-      :mut: 1136
-      :non_mut: 5306
-      :n_pred: 6442
-      :mut_perc: 17
-      :non_mut_perc: 82
+      :mut: 1201
+      :non_mut: 5106
+      :n_pred: 6307
+      :mut_perc: 19
+      :non_mut_perc: 80
     :Macrocyclic_diester:
       :n: 255
-      :mut: 984
-      :non_mut: 2382
-      :n_pred: 3366
-      :mut_perc: 29
-      :non_mut_perc: 70
+      :mut: 1042
+      :non_mut: 2314
+      :n_pred: 3356
+      :mut_perc: 31
+      :non_mut_perc: 68
     :Monoester:
       :n: 154
-      :mut: 45
-      :non_mut: 1895
-      :n_pred: 1940
+      :mut: 52
+      :non_mut: 1837
+      :n_pred: 1889
       :mut_perc: 2
       :non_mut_perc: 97
     :Diester:
       :n: 163
-      :mut: 155
-      :non_mut: 1927
-      :n_pred: 2082
-      :mut_perc: 7
-      :non_mut_perc: 92
+      :mut: 206
+      :non_mut: 1841
+      :n_pred: 2047
+      :mut_perc: 10
+      :non_mut_perc: 89
-- 
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