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compomics / ms2pip

MS²PIP: Fast and accurate peptide spectrum prediction for multiple fragmentation methods, instruments, and labeling techniques.
https://ms2pip.readthedocs.io
Apache License 2.0
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Unique indexes in pandas #175

Closed edunivers closed 1 year ago

edunivers commented 2 years ago

When the predec file with the input sequences has repeated peptides, i triggers a pandas error. Probably adding artificial unique indexes into the data frame or checking for duplicates would solve it.

raise ValueError("DataFrame index must be unique for orient='index'.") ValueError: DataFrame index must be unique for orient='index'.

RalfG commented 2 years ago

Hi @edunivers,

Does your input PEPREC file have unique values for the spec_id column?
Repeated peptide values should indeed be supported, but each value for spec_id has to be unique for MS²PIP.

Best, Ralf