Add B3DB classification and regression datasets

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,