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README.md

@@ -1,40 +1,104 @@
 ---
-dataset_info:
-- 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
-- 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
+license: cc-by-4.0
+task_categories:
+- other
+language:
+- en
+tags:
+- chemistry
+- reactions
+- smiles
+- atom-mapping
+- graphies
+- reaction smiles
+- rxnmapper
+- ITS
+pretty_name: MappedCRD
+size_categories:
+- 1M<n<10M
 configs:
-- config_name: its
+- config_name: rxnmapper
   data_files:
   - split: train
-    path: its/train-*
-- config_name: rxnmapper
+    path: rxnmapper/data-*.arrow
+- config_name: its
   data_files:
   - split: train
-    path: rxnmapper/train-*
+    path: its/data-*.arrow
 ---
+
+# MappedCRD — Mapped Chemical Reactions Database
+
+This dataset is a processed version of the [Chemical Reactions Database (CRD)](https://kmt.vander-lingen.nl/) ([Zenodo](https://doi.org/10.5281/zenodo.18109268)), providing atom-mapped reaction SMILES and imaginary transition state (ITS) graph encodings for large-scale cheminformatics and machine-learning use.
+
+## Dataset Description
+
+The CRD is a curated collection of chemical reactions. This dataset distributes two subsets derived from it:
+
+| Subset | Examples | Description |
+|--------|----------|-------------|
+| `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) |
+
+## Subsets
+
+### `rxnmapper`
+
+Atom-mapped reactions produced by RXNMapper. Each row contains:
+
+| Column | Type | Description |
+|--------|------|-------------|
+| `reaction` | string | Original reaction SMILES (unmapped) |
+| `mapped_reaction` | string | Atom-mapped reaction SMILES |
+| `confidence` | float64 | RXNMapper confidence score (0–1) |
+
+### `its`
+
+Reactions that were successfully processed into ITS graphs and encoded with graphies. Each row contains:
+
+| Column | Type | Description |
+|--------|------|-------------|
+| `original_rsmi` | string | Original reaction SMILES |
+| `mapped_rxn` | string | Atom-mapped reaction SMILES |
+| `its_graphies` | string | graphies-encoded ITS graph string |
+
+The ITS (imaginary transition state) representation encodes both reactant and product bond changes in a single molecular graph, enabling direct graph-based learning on reaction data.
+
+## Usage
+
+```python
+from datasets import load_dataset
+
+# Atom-mapped reactions
+ds_mapped = load_dataset("lukasmki/MappedCRD", name="rxnmapper", split="train")
+
+# ITS graph encodings
+ds_its = load_dataset("lukasmki/MappedCRD", name="its", split="train")
+```
+
+## Source Data
+
+- CRD source: https://kmt.vander-lingen.nl/
+- CRD Zenodo archive: https://doi.org/10.5281/zenodo.18109268
+
+## Tools
+
+- Atom mapping: [RXNMapper](https://github.com/rxn4chemistry/rxnmapper)
+- ITS encoding: [graphies](https://github.com/lukasmki/graphies) and [SynKit](https://github.com/TieuLongPhan/SynKit)
+
+## Citation
+
+If you use this dataset, please cite the original CRD:
+
+```
+@misc{crd,
+  doi = {10.5281/ZENODO.18109268},
+  url = {https://zenodo.org/doi/10.5281/zenodo.18109268},
+  author = {van der Lingen,  Rik},
+  language = {en},
+  title = {Organic reaction SMILES 1.44M dataset},
+  publisher = {Zenodo},
+  year = {2025},
+  copyright = {Creative Commons Attribution 4.0 International}
+}
+```