Add cyp_p450_2d6_inhibition_veith_et_al-multimodal config via script

README.md

@@ -814,6 +814,42 @@ dataset_info:
     num_examples: 38280
   download_size: 241298093
   dataset_size: 3992310323.6
+- config_name: cyp_p450_2d6_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: CYP2D6_inhibition
+    dtype: int64
+  splits:
+  - name: train
+    num_bytes: 2982589303.6
+    num_examples: 175380
+  - name: validation
+    num_bytes: 621419095.2
+    num_examples: 36660
+  - name: test
+    num_bytes: 697799675.2
+    num_examples: 42060
+  download_size: 253733934
+  dataset_size: 4301808074.0
 - config_name: cyp_p450_3a4_inhibition_veith_et_al-multimodal
   features:
   - name: IMAGE
@@ -1713,6 +1749,14 @@ 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_2d6_inhibition_veith_et_al-multimodal
+  data_files:
+  - split: train
+    path: cyp_p450_2d6_inhibition_veith_et_al-multimodal/train-*
+  - split: validation
+    path: cyp_p450_2d6_inhibition_veith_et_al-multimodal/validation-*
+  - split: test
+    path: cyp_p450_2d6_inhibition_veith_et_al-multimodal/test-*
 - config_name: cyp_p450_3a4_inhibition_veith_et_al-multimodal
   data_files:
   - split: test

cyp_p450_2d6_inhibition_veith_et_al-multimodal/test-00000-of-00002.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:c6eb4e479837b975d4bc6e3c61a1851b7c7b8b9b8d2e0136a545cca077d85b68
+size 18645973

cyp_p450_2d6_inhibition_veith_et_al-multimodal/test-00001-of-00002.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:856605480f17580b037d0169a1a935817c1bcac72c650ffbb575d70ba948ad21
+size 22495506

cyp_p450_2d6_inhibition_veith_et_al-multimodal/train-00000-of-00006.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:9b933779309c9dadf032a5f5fa766a0a26b8a81a2769824b5b13a9736378483b
+size 27718503

cyp_p450_2d6_inhibition_veith_et_al-multimodal/train-00001-of-00006.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:e00f80e2af0b5fb857f3f51433787c347eff8d73a182ff237b2821bcd3bc31ff
+size 31000713

cyp_p450_2d6_inhibition_veith_et_al-multimodal/train-00002-of-00006.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:fd9cfe26b9b79c3af83637ab0b26ce6162c8cfb657b6c44cb3527378a74c058c
+size 27135180

cyp_p450_2d6_inhibition_veith_et_al-multimodal/train-00003-of-00006.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:c63a0807a9e17e3a4dccdc270451efe0bef4ba3f500d950875d87db1a2d058e1
+size 31585179

cyp_p450_2d6_inhibition_veith_et_al-multimodal/train-00004-of-00006.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:a1a693fcfc81e8086fe28707c642b58ef59cc07b10e61e9e0a616b1fa6240629
+size 26781890

cyp_p450_2d6_inhibition_veith_et_al-multimodal/train-00005-of-00006.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:f078dec19ebb59c4163e6e2d3cce3b2778cb30d2a23b88b5048ad6f2f8c2147d
+size 31758305

cyp_p450_2d6_inhibition_veith_et_al-multimodal/validation-00000-of-00002.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:ccb619aae9738343bfca13e235a2f370049160e0b84c4baad4c87b954a861bd9
+size 16936695

cyp_p450_2d6_inhibition_veith_et_al-multimodal/validation-00001-of-00002.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:9949e53db2cb25dba9dee0b9f060cf65bf315ffc486c2b604e5505b04025dcef
+size 19675990