Update README.md

README.md

@@ -1,9 +1,6 @@
 ---
 language:
 - zxx
----
-language:
-- zxx
 license: cc-by-4.0
 tags:
 - chemistry
@@ -19,6 +16,12 @@ source_datasets:
 task_categories:
 - tabular-classification
 configs:
+- config_name: default
+  data_files:
+  - split: train
+    path: 80%_618272_train_binary.rds
+  - split: test
+    path: 20%_154568_test_binary.rds
 - config_name: csv
   data_files:
   - split: train
@@ -41,7 +44,7 @@ dataset_info:
       dtype: float32
     - name: has_cl
       dtype: int8
-  config_name: csv
+  config_name: default
 ---
 
 # Dataset Summary
@@ -55,6 +58,25 @@ Binary classification of chlorine presence using simulated MS1 isotopic patterns
 - Splits: 80% train (618,272), 20% test (154,568).
 - Files: 968442_non_cl_filter_S10.rds, 386420_cl_data.rds, 80%_618272_train_binary.rds, 20%_154568_test_binary.rds.
 
+## How train.csv and test.csv were created
+- Source splits come from the RDS files above: 80%_618272_train_binary.rds (train) and 20%_154568_test_binary.rds (test).
+- Conversion was done locally using Python with pyreadr and pandas (see `data/converter.ipynb`).
+- Steps:
+  1. Read each .rds table using pyreadr.read_r(...)
+  2. Optionally cast numeric columns to float32/int32 for compact CSVs
+  3. Save to CSV with index=False as `train.csv` and `test.csv`
+
+Example code used:
+```python
+import pyreadr, pandas as pd
+
+train_df = next(iter(pyreadr.read_r("80%_618272_train_binary.rds").values()))
+test_df  = next(iter(pyreadr.read_r("20%_154568_test_binary.rds").values()))
+
+train_df.to_csv("train.csv", index=False)
+test_df.to_csv("test.csv", index=False)
+```
+
 ## Features
 - mz0: m/z of M
 - int2_o_int0: intensity ratio M+2/M
@@ -68,11 +90,13 @@ Binary classification of chlorine presence using simulated MS1 isotopic patterns
 ```python
 from datasets import load_dataset
 
-# If you convert to CSV (recommended for Hub viewers)
+# Load CSVs from the Hub using the CSV builder
 ds = load_dataset(
-  "chen1028/Cl-Containing-Compound",
-  name="csv",
-  data_files={"train":"train.csv","test":"test.csv"}
+  "csv",
+  data_files={
+    "train": "hf://datasets/chen1028/Cl-Containing-Compound/train.csv",
+    "test":  "hf://datasets/chen1028/Cl-Containing-Compound/test.csv",
+  }
 )
 ```
 
@@ -88,4 +112,5 @@ ds = load_dataset(
   year = {2024},
   doi = {10.1021/acs.analchem.3c05124},
   note = {PMID: 38294426},
-  url = {https://doi.org/10.1021/acs.analchem.3c05124},
+  url = {https://doi.org/10.1021/acs.analchem.3c05124},
+```