Upload dataset

README.md

@@ -1,35 +1,35 @@
 ---
+language:
+- en
+size_categories:
+- 1M<n<10M
+task_categories:
+- text-classification
+pretty_name: CoconutDB SMILES to Formula Pair Classification
 dataset_info:
   features:
-  - name: formula
+  - name: name
     dtype: string
-  - name: smiles
+  - name: canonical_smiles
     dtype: string
-  - name: labels
+  - name: __index_level_0__
     dtype: int64
   splits:
   - name: test
-    num_bytes: 141195408
-    num_examples: 1243262
-  download_size: 64318345
-  dataset_size: 141195408
+    num_bytes: 456723
+    num_examples: 4000
+  download_size: 235993
+  dataset_size: 456723
 configs:
 - config_name: default
   data_files:
   - split: test
     path: data/test-*
-task_categories:
-- text-classification
-language:
-- en
 tags:
 - chemistry
 - coconutdb
 - SMILES
 - chemteb
-pretty_name: CoconutDB SMILES to Formula Pair Classification
-size_categories:
-- 1M<n<10M
 ---
 # CoconutDB SMILES to Formula Pair Classification
 This dataset contains pairs of SMILES strings (both isomeric and canonical) and their corresponding molecular formulas, with labels indicating whether they refer to the same chemical entity. A label of 1 means the SMILES string and the molecular formula correspond to the same entity, while a label of 0 indicates they do not. The dataset is sourced from [CoconutDB](https://coconut.naturalproducts.net/) and provides valuable information for tasks involving chemical entity matching and molecular formula analysis.

data/test-00000-of-00001.parquet

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:bcf9ef86409740bdf4cd406f5f79a290cdc71cfad037f6519ccb8295b2839f2a
-size 64318345
+oid sha256:b3025e2e7dba48d91d2945126a499e66443e2dabc665a45c46f27af2fe6845e8
+size 235993