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Add Deep DNAshape backend option to ShapeME#29

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vivianra wants to merge 3 commits intofreddolino-lab:mainfrom
vivianra:main
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Add Deep DNAshape backend option to ShapeME#29
vivianra wants to merge 3 commits intofreddolino-lab:mainfrom
vivianra:main

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This pull request adds Deep DNAshape as an optional backend for computing DNA shape features in ShapeME. It also extends the create_synthetic_data.py utility to allow generation of synthetic datasets with user-defined class imbalance.

Changes include:

  • Added a --shape_tool argument to ShapeME.py, allowing users to select between DNAshapeR and DeepDNAshape. DNAshapeR remains the default backend.
  • Added the calc_deepdnashape.py utility script, which invokes DeepDNAshape to compute DNA shape features.
  • Added a deepdnashape_env.yaml file to provide the dependencies required for running DeepDNAshape.
  • Modified shapeme.def to include the DeepDNAshape environment.
  • Added a --cat_weights argument to create_synthetic_data.py, allowing users to specify class imbalance when generating synthetic datasets.
  • Updated the README documentation to describe the new shape prediction backend and usage options.

These features were added in response to reviewer comments requesting support for more recent DNA shape prediction methods and class imbalance synthetic datasets.

vivianra and others added 3 commits January 30, 2026 14:36
…Ashape dependencies, updated create_synthetic_data.py to allow for class imbalance options
…the option for DNAshape features inference
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