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README.md

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<!-- [![Conference](http://img.shields.io/badge/AnyConference-year-4b44ce.svg)](https://papers.nips.cc/paper/2020) -->
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[![Data DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.15066390.svg)](https://doi.org/10.5281/zenodo.15066390)
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[![Data DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.15066450.svg)](https://doi.org/10.5281/zenodo.15066450)
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<img src="./img/FlowDock.png" width="600">
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```bash
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# pretrained FlowDock weights
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wget https://zenodo.org/records/15066390/files/flowdock_checkpoints.tar.gz
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wget https://zenodo.org/records/15066450/files/flowdock_checkpoints.tar.gz
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tar -xzf flowdock_checkpoints.tar.gz
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rm flowdock_checkpoints.tar.gz
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```
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rm flowdock_data_cache.tar.gz
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# cached data for PDBBind, Binding MOAD, DockGen, and the PDB-based van der Mers (vdM) dataset
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wget https://zenodo.org/records/15066390/files/flowdock_pdbbind_data.tar.gz
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wget https://zenodo.org/records/15066450/files/flowdock_pdbbind_data.tar.gz
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tar -xzf flowdock_pdbbind_data.tar.gz
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rm flowdock_pdbbind_data.tar.gz
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wget https://zenodo.org/records/15066390/files/flowdock_moad_data.tar.gz
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wget https://zenodo.org/records/15066450/files/flowdock_moad_data.tar.gz
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tar -xzf flowdock_moad_data.tar.gz
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rm flowdock_moad_data.tar.gz
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wget https://zenodo.org/records/15066390/files/flowdock_dockgen_data.tar.gz
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wget https://zenodo.org/records/15066450/files/flowdock_dockgen_data.tar.gz
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tar -xzf flowdock_dockgen_data.tar.gz
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rm flowdock_dockgen_data.tar.gz
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wget https://zenodo.org/records/15066390/files/flowdock_pdbsidechain_data.tar.gz
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wget https://zenodo.org/records/15066450/files/flowdock_pdbsidechain_data.tar.gz
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tar -xzf flowdock_pdbsidechain_data.tar.gz
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rm flowdock_pdbsidechain_data.tar.gz
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```
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<details>
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**NOTE:** The following steps (besides downloading PDBBind and Binding MOAD's PDB files) are only necessary if one wants to fully process each of the following datasets manually.
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Otherwise, preprocessed versions of each dataset can be found on [Zenodo](https://zenodo.org/records/15066390).
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Otherwise, preprocessed versions of each dataset can be found on [Zenodo](https://zenodo.org/records/15066450).
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Download data
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```bash
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# cached predictions and evaluation metrics for reproducing structure prediction paper results
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wget https://zenodo.org/records/15066390/files/alphafold3_baseline_method_predictions.tar.gz
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wget https://zenodo.org/records/15066450/files/alphafold3_baseline_method_predictions.tar.gz
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tar -xzf alphafold3_baseline_method_predictions.tar.gz
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rm alphafold3_baseline_method_predictions.tar.gz
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wget https://zenodo.org/records/15066390/files/chai_baseline_method_predictions.tar.gz
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wget https://zenodo.org/records/15066450/files/chai_baseline_method_predictions.tar.gz
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tar -xzf chai_baseline_method_predictions.tar.gz
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rm chai_baseline_method_predictions.tar.gz
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wget https://zenodo.org/records/15066390/files/diffdock_baseline_method_predictions.tar.gz
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wget https://zenodo.org/records/15066450/files/diffdock_baseline_method_predictions.tar.gz
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tar -xzf diffdock_baseline_method_predictions.tar.gz
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rm diffdock_baseline_method_predictions.tar.gz
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wget https://zenodo.org/records/15066390/files/dynamicbind_baseline_method_predictions.tar.gz
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wget https://zenodo.org/records/15066450/files/dynamicbind_baseline_method_predictions.tar.gz
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tar -xzf dynamicbind_baseline_method_predictions.tar.gz
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rm dynamicbind_baseline_method_predictions.tar.gz
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wget https://zenodo.org/records/15066390/files/flowdock_baseline_method_predictions.tar.gz
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wget https://zenodo.org/records/15066450/files/flowdock_baseline_method_predictions.tar.gz
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tar -xzf flowdock_baseline_method_predictions.tar.gz
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rm flowdock_baseline_method_predictions.tar.gz
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wget https://zenodo.org/records/15066390/files/flowdock_aft_baseline_method_predictions.tar.gz
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wget https://zenodo.org/records/15066450/files/flowdock_aft_baseline_method_predictions.tar.gz
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tar -xzf flowdock_aft_baseline_method_predictions.tar.gz
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rm flowdock_aft_baseline_method_predictions.tar.gz
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wget https://zenodo.org/records/15066390/files/flowdock_pft_baseline_method_predictions.tar.gz
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wget https://zenodo.org/records/15066450/files/flowdock_pft_baseline_method_predictions.tar.gz
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tar -xzf flowdock_pft_baseline_method_predictions.tar.gz
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rm flowdock_pft_baseline_method_predictions.tar.gz
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wget https://zenodo.org/records/15066390/files/flowdock_esmfold_baseline_method_predictions.tar.gz
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wget https://zenodo.org/records/15066450/files/flowdock_esmfold_baseline_method_predictions.tar.gz
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tar -xzf flowdock_esmfold_baseline_method_predictions.tar.gz
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rm flowdock_esmfold_baseline_method_predictions.tar.gz
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wget https://zenodo.org/records/15066390/files/flowdock_chai_baseline_method_predictions.tar.gz
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wget https://zenodo.org/records/15066450/files/flowdock_chai_baseline_method_predictions.tar.gz
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tar -xzf flowdock_chai_baseline_method_predictions.tar.gz
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rm flowdock_chai_baseline_method_predictions.tar.gz
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wget https://zenodo.org/records/15066390/files/flowdock_hp_baseline_method_predictions.tar.gz
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wget https://zenodo.org/records/15066450/files/flowdock_hp_baseline_method_predictions.tar.gz
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tar -xzf flowdock_hp_baseline_method_predictions.tar.gz
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rm flowdock_hp_baseline_method_predictions.tar.gz
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wget https://zenodo.org/records/15066390/files/neuralplexer_baseline_method_predictions.tar.gz
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wget https://zenodo.org/records/15066450/files/neuralplexer_baseline_method_predictions.tar.gz
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tar -xzf neuralplexer_baseline_method_predictions.tar.gz
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rm neuralplexer_baseline_method_predictions.tar.gz
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wget https://zenodo.org/records/15066390/files/vina_p2rank_baseline_method_predictions.tar.gz
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wget https://zenodo.org/records/15066450/files/vina_p2rank_baseline_method_predictions.tar.gz
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tar -xzf vina_p2rank_baseline_method_predictions.tar.gz
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rm vina_p2rank_baseline_method_predictions.tar.gz
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wget https://zenodo.org/records/15066390/files/rfaa_baseline_method_predictions.tar.gz
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wget https://zenodo.org/records/15066450/files/rfaa_baseline_method_predictions.tar.gz
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tar -xzf rfaa_baseline_method_predictions.tar.gz
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rm rfaa_baseline_method_predictions.tar.gz
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```

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