Extra functions to improve pyopenms #5535

jpfeuffer · 2021-09-14T10:17:25Z

jpfeuffer
Sep 14, 2021
Maintainer

I will list some functions (either on python, cython or C++ side) that would be very helpful for pyopenms:

to_pandas_df for Pep/ProtIDs and f/cXML (python, in progress)
~~getBoundingBox for Features (C++)~~ found with .getConvexHull().getBoundingBox2D()
Quant-only/streaming/no-metadata mode for reading cXMLs and idXML (C++)
__get_item__ for getHits() or at least an additional bestHit() and nrHits() function, so that not the whole vector needs to be copied (cython/C++)
Temporary views on certain important member vectors, e.g. getHits (cython, difficult)
MSExperiment area to numpy function

For some of the more difficult implementations on idXML we could check if IDData improves on things already.