READRetro_data

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 

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. (v2)

*parameter_optimization.zip has been added. It consists of checkpoints for Retroformer and Graph2SMILES, which were used to construct the ensemble models applied to multi-step retrosynthesis in parameter optimization (model_1600000.pt: Retroformer layout 16, model.72000_35.pt: Graph2SMILES layout 16). (v3)