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)