Add cyp_p450_3a4_inhibition_veith_et_al-multimodal config via script

README.md

@@ -742,6 +742,42 @@ dataset_info:
     num_examples: 38280
   download_size: 241298093
   dataset_size: 3992310323.6
+- config_name: cyp_p450_3a4_inhibition_veith_et_al-multimodal
+  features:
+  - name: IMAGE
+    dtype: image
+  - name: template
+    dtype: string
+  - name: template_original
+    dtype: string
+  - name: SMILES
+    dtype: string
+  - name: SMILES_ORIGINAL
+    dtype: string
+  - name: SELFIES
+    dtype: string
+  - name: InChI
+    dtype: string
+  - name: IUPAC
+    dtype: string
+  - name: split
+    dtype: string
+  - name: chembl_id
+    dtype: float64
+  - name: CYP3A4_inhibition
+    dtype: int64
+  splits:
+  - name: test
+    num_bytes: 647706967.0
+    num_examples: 38800
+  - name: train
+    num_bytes: 2854403887.2
+    num_examples: 165960
+  - name: validation
+    num_bytes: 585855254.6
+    num_examples: 34280
+  download_size: 221715542
+  dataset_size: 4087966108.7999997
 - config_name: half_life_obach-multimodal
   features:
   - name: IMAGE
@@ -1515,6 +1551,14 @@ configs:
     path: cyp_p450_2c9_inhibition_veith_et_al-multimodal/validation-*
   - split: test
     path: cyp_p450_2c9_inhibition_veith_et_al-multimodal/test-*
+- config_name: cyp_p450_3a4_inhibition_veith_et_al-multimodal
+  data_files:
+  - split: test
+    path: cyp_p450_3a4_inhibition_veith_et_al-multimodal/test-*
+  - split: train
+    path: cyp_p450_3a4_inhibition_veith_et_al-multimodal/train-*
+  - split: validation
+    path: cyp_p450_3a4_inhibition_veith_et_al-multimodal/validation-*
 - config_name: half_life_obach-multimodal
   data_files:
   - split: train

cyp_p450_3a4_inhibition_veith_et_al-multimodal/test-00000-of-00002.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:510c231a5e0a53ebc5bdb25c2b724151ea8a29297f98031905f1de92a20f9c4a
+size 17502195

cyp_p450_3a4_inhibition_veith_et_al-multimodal/test-00001-of-00002.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:a90e391cf7d593fd0be23db44345fcee90ac7f30d430e4f5005d41e1ebb18faf
+size 17655391

cyp_p450_3a4_inhibition_veith_et_al-multimodal/train-00000-of-00006.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:871d74149f46698a44bda604611b730ba18caaebbd34f36038bf09973cf591c1
+size 26208005

cyp_p450_3a4_inhibition_veith_et_al-multimodal/train-00001-of-00006.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:2c4ffece88e5c974afee5e49a710fab93f4b73472633ebaa13de6bdf5041d0e0
+size 25402401

cyp_p450_3a4_inhibition_veith_et_al-multimodal/train-00002-of-00006.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:66c3555db921fde1fb1b55c541acba2e079e9293cacfdd0ed40050f2fae650e9
+size 25634706

cyp_p450_3a4_inhibition_veith_et_al-multimodal/train-00003-of-00006.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:8dd0a939a15c0605b9c165d7884fc50211511e0abc368047b1b93501b9b3ddde
+size 26217819

cyp_p450_3a4_inhibition_veith_et_al-multimodal/train-00004-of-00006.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:e417b4078ed39564cb84f188ad6e47b262701abd98bfe01d567e5c28ac535530
+size 25871426

cyp_p450_3a4_inhibition_veith_et_al-multimodal/train-00005-of-00006.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:a0800c96284bb357b18121cd937cd26d693f4cdf04f5fb050e395161de12f6ac
+size 25448878

cyp_p450_3a4_inhibition_veith_et_al-multimodal/validation-00000-of-00002.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:6a566ef88955cce1367bdfea118fbec286f6ffd8f65e7797d585f5286560c9a8
+size 15617353

cyp_p450_3a4_inhibition_veith_et_al-multimodal/validation-00001-of-00002.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:5b7ba877006b062890672afbe391ff1440bf2d28d12dae5230074478bef28847
+size 16157368