Published June 5, 2024
| Version v2
Dataset
Open
READRetro_data
Description
READRetro_data is for READRetro (https://github.com/SeulLee05/READRetro)
All files including data.sh should be located in READRetro/READRetro_data/(here) before running data.sh
All files including data.sh should be located in READRetro/READRetro_data/(here) before running data.sh
The directory structure of the Zenodo data should be follows after running sh data.sh:
READRetro_data
├── data.sh
├── data
│ ├── model_train_data
│ └── multistep_data
├── model
│ ├── bionavi
│ ├── g2s
│ │ └── saved_models
│ ├── megan
│ └── retroformer
│ └── saved_models
├── result
└── scripts
Place the READRetro_data into the READRetro directory (i.e., READRetro/READRetro_data) and run `sh data.sh` in READRetro_data to set up the data.
Ensure the data is correctly located in READRetro. Verify the following:
- `READRetro/retroformer/saved_models` should match `READRetro_data/model/retroformer/saved_models`
- `READRetro/g2s/saved_models` should match `READRetro_data/model/g2s/saved_models`
- `READRetro/data` should match `READRetro_data/data/multistep_data`
- `READRetro/result` should match `READRetro_data/result`
- `READRetro/scripts` should match `READRetro_data/scripts`
The directories `READRetro_data/model/bionavi`, `READRetro_data/model/megan`, and `READRetro_data/model_train_data` are essential for reproducing the manuscript
*ckpts.tar.gz has been added. It consists of checkpoints for MHN-React and GraphRetro, which were used in a single-step retrosynthesis evaluation.
*ckpts.tar.gz has been added. It consists of checkpoints for MHN-React and GraphRetro, which were used in a single-step retrosynthesis evaluation.
Files
bionavi.zip
Files
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