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End of preview. Expand
in Dataset Viewer.
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.
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