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Addition of multiconformer prediction model and functionality#8

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rodvrees merged 14 commits intomainfrom
multiprediction
Feb 18, 2025
Merged

Addition of multiconformer prediction model and functionality#8
rodvrees merged 14 commits intomainfrom
multiprediction

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This pull request introduces several changes to the im2deep project, focusing on improving command-line interface (CLI) argument consistency, adding support for a multi-conformer model, and enhancing the calibration and prediction functionalities. Below are the most significant changes:

CLI Argument Consistency:

  • Updated CLI argument names to use hyphens instead of underscores for consistency (README.md, im2deep/__main__.py). [1] [2]

Multi-Conformer Model Support:

  • Added a new --multi option to enable the use of a multi-conformer model in addition to the classical model (im2deep/__main__.py). [1] [2]
  • Integrated the predict_multi function to handle multi-conformer predictions and included necessary imports and configurations (im2deep/im2deep.py, im2deep/predict_multi.py, im2deep/utils.py). [1] [2] [3]

Calibration and Prediction Enhancements:

  • Enhanced the predict_ccs function to support multi-conformer predictions and output the results accordingly (im2deep/im2deep.py). [1] [2] [3]
  • Improved the linear_calibration function to correctly handle the use_charge_state parameter (im2deep/calibrate.py).

These changes collectively enhance the functionality, consistency, and flexibility of the im2deep tool, particularly with the addition of multi-conformer model support.

@rodvrees rodvrees merged commit 73ecc1a into main Feb 18, 2025
@rodvrees rodvrees deleted the multiprediction branch February 18, 2025 08:56
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