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Describe the bug Currently reading or writing PDB data with atomic charges that follow the PDB v3.3 format is not possible. The PDB format specifies the notation for charge explicitly via: Columns 79 ...
  • gate-tec
  • Opened 
    on Mar 13
  • #151

I have identified an issue with the Biopandas Python library where test scripts and test data are being packaged with the main library and included in the PyPI release. This practice is not recommended ...
  • Irlirion
  • Opened 
    on Jul 20, 2024
  • #147

!-- If this is your first Issue submitted to the BioPandas Issue Tracker, please review the code of conduct, which is available at http://rasbt.github.io/biopandas/CODE_OF_CONDUCT/. Describe the workflow ...
  • gezmi
  • 1
  • Opened 
    on Apr 29, 2024
  • #142

Describe the bug When trying to export pdb data with ATOM and OTHERS entries using .to_pdb_stream I always get a pandas.errors.IntCastingNaNError (cf. Steps/Code to Reproduce). As I need to maintain the ...
  • gate-tec
  • 1
  • Opened 
    on Mar 4, 2024
  • #141

!-- If this is your first Issue submitted to the BioPandas Issue Tracker, please review the code of conduct, which is available at http://rasbt.github.io/biopandas/CODE_OF_CONDUCT/. Describe the workflow ...
  • a-r-j
  • 6
  • Opened 
    on Aug 29, 2023
  • #139

!-- If this is your first Issue submitted to the BioPandas Issue Tracker, please review the code of conduct, which is available at http://rasbt.github.io/biopandas/Code-of-Conduct/. !-- Before submitting ...
  • RafiBrent
  • 2
  • Opened 
    on Jul 28, 2023
  • #136

!-- If this is your first Issue submitted to the BioPandas Issue Tracker, please review the code of conduct, which is available at http://rasbt.github.io/biopandas/Code-of-Conduct/. !-- Before submitting ...
  • zehrasarica
  • Opened 
    on Jul 15, 2023
  • #133

I have a very basic question. I often load pdb files as ppdb objects and then convert to pandas df to manipulate them: ppdb = PandasPdb().read_pdb(input_pdb) chainA_df = ppdb.df[ ATOM ][ppdb.df[ ATOM ...
  • SkwisgaarSkwigelf
  • 2
  • Opened 
    on Jul 13, 2023
  • #132

Describe the bug When reading in PDB content via read_pdb_from_list(), the text itself does not contain newlines where they should be, thus making any future commands like pdb_lines = ppdb.pdb_text.split( ...
  • uros-sipetic
  • Opened 
    on Jun 29, 2023
  • #130

These tests raise a warning with the latest version of Pandas: https://github.com/BioPandas/biopandas/blob/11362ec459d9c9c265d2f2416223569e9cf4fc93/biopandas/pdb/tests/test_multiple_models.py The specific ...
  • tommycarstensen
  • Opened 
    on Apr 25, 2023
  • #127
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