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Update README.md
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degiacom authored Jun 3, 2024
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## Scripts

#### Data preparation examples

* `prepare_example.py`: an example on how to combine two trajectories in a single dataset that can be used as training examples for *molearn* models.

#### Training examples

* `bb_foldingnet_basic.py`: minimal example demonstrating how to load data, setup *foldingnet*, and train it. This script operates on training examples in the `data` folder and can be executed as-is (after the multiPDB files are extracted). This script will generate output similar to that provided in the folder `xbb_foldingnet_checkpoints`.
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