Addition of multiconformer prediction model and functionality#8
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Addition of multiconformer prediction model and functionality#8
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This pull request introduces several changes to the
im2deepproject, 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:
README.md,im2deep/__main__.py). [1] [2]Multi-Conformer Model Support:
--multioption to enable the use of a multi-conformer model in addition to the classical model (im2deep/__main__.py). [1] [2]predict_multifunction 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:
predict_ccsfunction to support multi-conformer predictions and output the results accordingly (im2deep/im2deep.py). [1] [2] [3]linear_calibrationfunction to correctly handle theuse_charge_stateparameter (im2deep/calibrate.py).These changes collectively enhance the functionality, consistency, and flexibility of the
im2deeptool, particularly with the addition of multi-conformer model support.