Create README.md

README.md

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+---
+license: mit
+tags:
+- chemistry
+---
+
+# OpenChemIE Data
+
+Complete instructions for running OpenChemIE can be found at this [github repository](https://github.com/CrystalEye42/OpenChemIE).
+Additionally, the web interface is located at [https://mit.openchemie.info/](https://mit.openchemie.info/). 
+
+The images associated with the annotated dataset for R-group resolution can be downloaded [here](r_group_resolution_diagrams.zip) and the annotations are located at
+[r_group_resolution_data.json](r_group_resolution_data.json). 
+
+The annotations take the following format: 
+```python
+[
+  {
+    "file_name": "acs.joc.2c00176 example 1.png",
+    "reaction_template": {
+      "reactants": [
+        "*C(=O)NN=CC(F)(F)F",
+        "N#CN"
+      ],
+      "products": [
+        "*C(=O)N1NC(C(F)(F)F)N=C1N"
+      ]
+    },
+    "detailed_reactions": {
+      "a": {
+        "reactants": [
+          "O=C(NN=CC(F)(F)F)c1ccccc1",
+          "N#CN"
+        ],
+        "products": [
+          "NC1=NC(C(F)(F)F)NN1C(=O)c1ccccc1"
+        ]
+      },
+      # more reactions
+    }
+  },
+  # more diagrams
+]
+```
+
+Additionally, notebooks that aided the annotation process can be accessed [here](r_group_annotation_notebooks.zip). 
+
+Data and diagrams used in the comparison against Reaxys are also in this repository.