README.md

metadata

license: mit
tags:
  - chemistry

OpenChemIE Data

Complete instructions for running OpenChemIE can be found at this github repository. Additionally, the web interface is located at https://mit.openchemie.info/.

The images associated with the annotated dataset for R-group resolution can be downloaded here and the annotations are located at r_group_resolution_data.json.

The annotations take the following format:

[
  {
    "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.

Data and diagrams used in the comparison against Reaxys are also in this repository.