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feat: improve amino acid features #272

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merged 28 commits into from Dec 9, 2022
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DaniBodor
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@DaniBodor DaniBodor commented Dec 8, 2022

Summary of changes:

  • Main changes to aminoacidlist.py
    • Corrections of amino acid properties in aminoacidlist.py
      • The charge was incorrect for every single amino acid (there was a blanket calculation error)
      • Few other mistakes were found in some amino acids
    • New amino acid properties
      • residue mass
      • isolectric point
    • Sources added for all information
      • Websites indicated in comments
      • Summary in an excel file in the package
  • Other changes:
    • Read new properties in deeprankcore.features.components
    • Reordered code that deals with amino acid properties to have the same order in all modules
    • Rename APOLAR --> NONPOLAR to align with most literature sources
    • Minor updates to notebook for generating test data
    • Explicitly test all amino acid features in test_components
    • Allow for exceptions in test_aminoacidlist
  • Recreate hdf5 files with new/corrected features
    • Using 25 data points for residue.hdf5, instead of previous 50(?) to reduce size

@DaniBodor DaniBodor marked this pull request as ready for review December 9, 2022 16:11
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@gcroci2 gcroci2 left a comment

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Great fixes and additions :)

@DaniBodor
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DaniBodor commented Dec 9, 2022

Coverage appears to be decreasing because I noticed a missing init in neuralnets and added it (despite not really being part of this PR). 2 of the modules in neuralnets are not currently tested, but due to the missing init, this was not picked up coveralls.

In reality, the coverage of molstruct/amino_acid.py and features/components.py increased slightly and nothing else was affected.

@DaniBodor DaniBodor changed the title feat: improve component features feat: improve amino acid features Dec 9, 2022
@DaniBodor DaniBodor merged commit 5229e9d into main Dec 9, 2022
@DaniBodor DaniBodor deleted the 271_aminoacid_properties_dbodor branch December 9, 2022 17:19
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Fix amino acid charges
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