From ac35e01019546709cb94c54f59af9af1178b2448 Mon Sep 17 00:00:00 2001
From: Ayush Noori <anoori@college.harvard.edu>
Date: Wed, 20 Dec 2023 06:04:50 -0500
Subject: [PATCH 1/2] Add B3DB classification and regression datasets

---
 tdc/metadata.py | 12 ++++++++++++
 1 file changed, 12 insertions(+)

diff --git a/tdc/metadata.py b/tdc/metadata.py
index e753ee55..c015d478 100644
--- a/tdc/metadata.py
+++ b/tdc/metadata.py
@@ -113,6 +113,8 @@
     "cyp2d6_substrate_carbonmangels",
     "cyp3a4_substrate_carbonmangels",
     "bbb_martins",
+    "b3db_classification",
+    "b3db_regression",
     "ppbr_az",
     "half_life_obach",
     "clearance_hepatocyte_az",
@@ -298,6 +300,8 @@
         "lipophilicity_astrazeneca",
         "solubility_aqsoldb",
         "bbb_martins",
+        "b3db_classification",
+        "b3db_regression",
         "ppbr_az",
         "vdss_lombardo",
         "cyp2d6_veith",
@@ -383,6 +387,8 @@
     "lipophilicity_astrazeneca": "mae",
     "solubility_aqsoldb": "mae",
     "bbb_martins": "roc-auc",
+    "b3db_classification": "roc-auc",
+    "b3db_regression": "mae",
     "ppbr_az": "mae",
     "vdss_lombardo": "spearman",
     "cyp2c9_veith": "pr-auc",
@@ -428,6 +434,8 @@
     "lipophilicity_astrazeneca": "scaffold",
     "solubility_aqsoldb": "scaffold",
     "bbb_martins": "scaffold",
+    "b3db_classification": "scaffold",
+    "b3db_regression": "scaffold",
     "ppbr_az": "scaffold",
     "vdss_lombardo": "scaffold",
     "cyp2c9_veith": "scaffold",
@@ -653,6 +661,8 @@ def get_task2category():
     "clearance_edrug3d": "tab",
     "bbb_adenot": "tab",
     "bbb_martins": "tab",
+    "b3db_classification": "tab",
+    "b3db_regression": "tab",
     "ppbr_ma": "tab",
     "ppbr_edrug3d": "tab",
     "hiv": "tab",
@@ -740,6 +750,8 @@ def get_task2category():
 name2id = {
     "bbb_adenot": 4259565,
     "bbb_martins": 4259566,
+    "b3db_classification": 7878566,
+    "b3db_regression": 7878567,
     "bindingdb_ic50": 4291560,
     "bindingdb_kd": 4291555,
     "bindingdb_ki": 4291556,

From 5f99b47b106af84423fc38de9315c23dec740d1b Mon Sep 17 00:00:00 2001
From: Ayush Noori <anoori@college.harvard.edu>
Date: Wed, 20 Dec 2023 06:19:53 -0500
Subject: [PATCH 2/2] Remove B3DB from ADMET benchmark group

---
 tdc/metadata.py | 6 ------
 1 file changed, 6 deletions(-)

diff --git a/tdc/metadata.py b/tdc/metadata.py
index c015d478..9ad5f686 100644
--- a/tdc/metadata.py
+++ b/tdc/metadata.py
@@ -300,8 +300,6 @@
         "lipophilicity_astrazeneca",
         "solubility_aqsoldb",
         "bbb_martins",
-        "b3db_classification",
-        "b3db_regression",
         "ppbr_az",
         "vdss_lombardo",
         "cyp2d6_veith",
@@ -387,8 +385,6 @@
     "lipophilicity_astrazeneca": "mae",
     "solubility_aqsoldb": "mae",
     "bbb_martins": "roc-auc",
-    "b3db_classification": "roc-auc",
-    "b3db_regression": "mae",
     "ppbr_az": "mae",
     "vdss_lombardo": "spearman",
     "cyp2c9_veith": "pr-auc",
@@ -434,8 +430,6 @@
     "lipophilicity_astrazeneca": "scaffold",
     "solubility_aqsoldb": "scaffold",
     "bbb_martins": "scaffold",
-    "b3db_classification": "scaffold",
-    "b3db_regression": "scaffold",
     "ppbr_az": "scaffold",
     "vdss_lombardo": "scaffold",
     "cyp2c9_veith": "scaffold",