├── .gitignore ├── LICENSE ├── NOTICE.md ├── README.md ├── assets ├── FliPS_flow_eq.png └── flips-results-compressed.png ├── ckpt └── paper_weights │ └── config.yaml ├── configs ├── data │ └── default.yaml ├── experiment │ └── default.yaml ├── inference_flex.yaml ├── interpolant │ └── default.yaml ├── model │ └── default.yaml └── train.yaml ├── experiments ├── __init__.py ├── flexibility │ ├── draw.py │ ├── from_atlas.py │ └── get_profile.py ├── inference.py └── train.py ├── flex_profiles ├── example_profile_big.txt └── example_profile_small.txt ├── flips ├── analysis │ ├── flex_utils.py │ ├── get_flex_results.py │ ├── run_pmpnn_esm.py │ └── summary.py ├── data │ ├── interpolant.py │ ├── pdb_dataloader.py │ ├── protein.py │ └── update_metadata.py └── models │ ├── __init__.py │ ├── edge_embedder.py │ ├── flex_utils.py │ ├── flow_model.py │ ├── flow_module.py │ ├── gafl │ ├── flow_model.py │ └── pga_utils.py │ ├── load_module.py │ └── node_embedder.py ├── install_utils ├── environment.yaml ├── install_via_pip.sh ├── minimal_env.yaml └── requirements.txt ├── scripts ├── correct_deepspeed.sh ├── inference_example.sh └── inference_refolding.sh └── setup.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/graeter-group/flips/HEAD/.gitignore -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/graeter-group/flips/HEAD/LICENSE -------------------------------------------------------------------------------- /NOTICE.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/graeter-group/flips/HEAD/NOTICE.md -------------------------------------------------------------------------------- /README.md: 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