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SeulLee05 committed Jan 13, 2024
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2 changes: 1 addition & 1 deletion README.md
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Expand Up @@ -3,7 +3,7 @@ This is the official code repository for the paper [*READRetro: Natural Product
We also provide [a web version](https://readretro.net) for ease of use.

## Data
Download the necessary data folder `READRetro_data` from [Zenodo](https://zenodo.org/records/10494636) to ensure proper execution of the code and demonstrations in this repository.
Download the necessary data folder `READRetro_data` from [Zenodo](https://zenodo.org/records/10495132) to ensure proper execution of the code and demonstrations in this repository.

The directory structure of `READRetro_data` is as follows:</br>

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2 changes: 1 addition & 1 deletion demo.ipynb
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"READRetro adopts the ensemble of Retroformer and Graph2SMILES as the single-step retrosyntheis model.<br>\n",
"To prepare the trained single-step retrosynthesis model, choose one of the following:\n",
"\n",
"* We provide the trained models through [Zenodo](https://zenodo.org/records/10494636).\n",
"* We provide the trained models through [Zenodo](https://zenodo.org/records/10495132).\n",
"* You can use your own models trained using the official codes (https://github.com/yuewan2/Retroformer and https://github.com/coleygroup/Graph2SMILES). You have to download the official codes and set conda environment for training in other datasets.\n",
"\n",
"In this section of the demo, we provide the details to train the models from scratch including the baselines."
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