Fix calibration logic by removing error and multiconformer output in csv#19
Merged
RalfG merged 1 commit intorelease/2.0from Mar 18, 2026
Merged
Fix calibration logic by removing error and multiconformer output in csv#19RalfG merged 1 commit intorelease/2.0from
RalfG merged 1 commit intorelease/2.0from
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…hen multiconformer prediction
RalfG
approved these changes
Mar 18, 2026
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Changed
write_outputinim2deep/_io_helpers.pyto handle multi-output predictions, enabling output of both low and high CCS predictions together with their corresponding ion mobility values.im2deep/calibration.pyby populating the CCS column from metadata when it is absent from the source DataFrame.im2deep/core.pyby passingpsm_df_referencedirectly tofit(), allowing the method to resolveNonevalues and load the default reference internally.calibration_referenceduring calibration fitting inim2deep/core.pyto streamline the logic.Removed
im2deep/_io_helpers.pyto reduce log verbosity.