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README.md

@@ -17,61 +17,12 @@ pretty_name: MappedCRD
 size_categories:
 - 1M<n<10M
 configs:
-- config_name: its
-  data_files:
-  - split: train
-    path: its/train-*
-- config_name: its-nomod
-  data_files:
-  - split: train
-    path: its-nomod/train-*
 - config_name: rxnmapper
-  data_files:
-  - split: train
-    path: rxnmapper/train-*
-dataset_info:
+  data_files: rxnmapper/data-*.parquet
 - config_name: its
-  features:
-  - name: original_rsmi
-    dtype: large_string
-  - name: mapped_rxn
-    dtype: large_string
-  - name: its_graphies
-    dtype: large_string
-  splits:
-  - name: train
-    num_bytes: 1390083424
-    num_examples: 1405109
-  download_size: 461660060
-  dataset_size: 1390083424
+  data_files: its/data-*.parquet
 - config_name: its-nomod
-  features:
-  - name: original_rsmi
-    dtype: large_string
-  - name: mapped_rxn
-    dtype: large_string
-  - name: its_graphies
-    dtype: large_string
-  splits:
-  - name: train
-    num_bytes: 1349191756
-    num_examples: 1405109
-  download_size: 455230622
-  dataset_size: 1349191756
-- config_name: rxnmapper
-  features:
-  - name: reaction
-    dtype: large_string
-  - name: mapped_reaction
-    dtype: large_string
-  - name: confidence
-    dtype: float64
-  splits:
-  - name: train
-    num_bytes: 838693711
-    num_examples: 1446478
-  download_size: 244953539
-  dataset_size: 838693711
+  data_files: its-nomod/data-*.parquet
 ---
 
 # MappedCRD — Mapped Chemical Reactions Database
@@ -86,6 +37,7 @@ The CRD is a curated collection of chemical reactions. This dataset distributes
 |--------|----------|-------------|
 | `rxnmapper` | 1,446,478 | Full reaction SMILES mapped with [RXNMapper](https://github.com/rxn4chemistry/rxnmapper) |
 | `its` | 1,405,109 | Reactions encoded as imaginary transition state (ITS) graphs using [graphies](https://github.com/lukasmki/graphies) and [SynKit](https://github.com/TieuLongPhan/SynKit) |
+| `its-nomod` | 1,405,109 | ITS graphies without charge and hydrogen modifiers |
 
 ## Subsets
 
@@ -121,6 +73,9 @@ ds_mapped = load_dataset("lukasmki/MappedCRD", name="rxnmapper", split="train")
 
 # ITS graph encodings
 ds_its = load_dataset("lukasmki/MappedCRD", name="its", split="train")
+
+# ITS graph encodings without charge/hydrogens
+ds_its = load_dataset("lukasmki/MappedCRD", name="its-nomod", split="train")
 ```
 
 ## Source Data