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README.md

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+---
+dataset_info:
+  features:
+  - name: SMILES
+    dtype: string
+  - name: Deep SMILES
+    dtype: string
+  - name: SELFIES
+    dtype: string
+  - name: SAFE
+    dtype: string
+  - name: Albuterol_Similarity
+    dtype: float64
+  - name: Amlodipine_MPO
+    dtype: float64
+  - name: Celecoxib_Rediscovery
+    dtype: float64
+  - name: Deco Hop
+    dtype: float64
+  - name: DRD2
+    dtype: float64
+  - name: Fexofenadine_MPO
+    dtype: float64
+  - name: GSK3B
+    dtype: float64
+  - name: Isomers_C7H8N2O2
+    dtype: float64
+  - name: Isomers_C9H10N2O2PF2Cl
+    dtype: float64
+  - name: JNK3
+    dtype: float64
+  - name: Median 1
+    dtype: float64
+  - name: Median 2
+    dtype: float64
+  - name: Mestranol_Similarity
+    dtype: float64
+  - name: Osimertinib_MPO
+    dtype: float64
+  - name: Perindopril_MPO
+    dtype: float64
+  - name: Ranolazine_MPO
+    dtype: float64
+  - name: Scaffold Hop
+    dtype: float64
+  - name: Sitagliptin_MPO
+    dtype: float64
+  - name: Thiothixene_Rediscovery
+    dtype: float64
+  - name: Troglitazone_Rediscovery
+    dtype: float64
+  - name: Valsartan_SMARTS
+    dtype: float64
+  - name: Zaleplon_MPO
+    dtype: float64
+  - name: docking_parp1
+    dtype: float64
+  - name: docking_fa7
+    dtype: float64
+  - name: docking_5ht1b
+    dtype: float64
+  - name: docking_jak2
+    dtype: float64
+  - name: docking_braf
+    dtype: float64
+  splits:
+  - name: train
+    num_bytes: 117163426
+    num_examples: 214397
+  - name: validation
+    num_bytes: 5071388
+    num_examples: 10000
+  download_size: 63283292
+  dataset_size: 122234814
+configs:
+- config_name: default
+  data_files:
+  - split: train
+    path: data/train-*
+  - split: validation
+    path: data/validation-*
+---

data/train-00000-of-00001.parquet

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+oid sha256:092858f10d8cfa861ed34ab3815a00230e4edfed2c3a599a7b554b8a9185a45d
+size 60595257

data/validation-00000-of-00001.parquet

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+oid sha256:e8334a041ed1ff9e9f313ad6dbf16fbcebf4c214f27ffdd1849031e6619871db
+size 2688035