Body: <p>My question is twofold. First, I've run into an issue working with .cif files and pandas dataframes. With BioPandas, I can read a .pdb file into a dataframe and then go the opposite direction, writing a .pdb file from a dataframe. With .cif files, I can only write into a dataframe - PandasMmcif does not contain a <code>to_cif</code> function like PandasPdb has a <code>to_pdb</code> function. Are there any alternative methods I could use to get from .cif to pandas dataframe back to .cif?</p>
  <p>Second, the reason I am not simply converting all of my .cif files to .pdb is that I am uncertain whether I will lose data in the conversion. Is this fear unfounded? I don't know the specific differences between .pdb and .cif.</p>
  
Comments.ContentLicense: CC BY-SA 4.0
Comments.CreationDate: 2022-09-27T07:33:27.280Z
Comments.Text: You may lose some metadata during mmCIF <-> PDB conversion (what is converted and what is ignored depends on the converter that you use), but it's the same when you load a PDB or mmCIF file into a program, modify it and write it back – some metadata may get lost. The most essential things should be preserved. Unless you have a big mmcif file that can't be converted to a standard PDB due to the limits on the number of chains and atoms in the PDB format (there are workarounds for this used by some converters).
Comments.UserDisplayName: marcin
Comments.ContentLicense: CC BY-SA 4.0
Comments.CreationDate: 2022-09-27T18:19:15.740Z
Comments.Text: Perfect, thank you!
Comments.UserDisplayName: Brookspj
Comments.ContentLicense: CC BY-SA 4.0
Comments.CreationDate: 2024-08-16T16:56:42.573Z
Comments.Text: try Biopyhton https://biopython.org/docs/1.75/api/Bio.PDB.mmcifio.html  class Bio.PDB.mmcifio.MMCIFIO
  
      Bases: Bio.PDB.PDBIO.StructureIO
  
      Write a Structure object or a mmCIF dictionary as a mmCIF file.
Comments.UserDisplayName: pippo1980
Tags: <python><protein-structure><structural-biology>
Title: Writing to .cif from BioPandas
ThreadText: # Writing to .cif from BioPandas
  
  (Asked by: username_0 on 2022-09-26)
  
  My question is twofold. First, I've run into an issue working with .cif files and pandas dataframes. With BioPandas, I can read a .pdb file into a dataframe and then go the opposite direction, writing a .pdb file from a dataframe. With .cif files, I can only write into a dataframe - PandasMmcif does not contain a `to_cif` function like PandasPdb has a `to_pdb` function. Are there any alternative methods I could use to get from .cif to pandas dataframe back to .cif?
  
  Second, the reason I am not simply converting all of my .cif files to .pdb is that I am uncertain whether I will lose data in the conversion. Is this fear unfounded? I don't know the specific differences between .pdb and .cif.
  
  **Tags:** python, protein-structure, structural-biology
  
  > **Comments:**
  > **username_1**: You may lose some metadata during mmCIF <-> PDB conversion (what is converted and what is ignored depends on the converter that you use), but it's the same when you load a PDB or mmCIF file into a program, modify it and write it back – some metadata may get lost. The most essential things should be preserved. Unless you have a big mmcif file that can't be converted to a standard PDB due to the limits on the number of chains and atoms in the PDB format (there are workarounds for this used by some converters).  
  > **username_0**: Perfect, thank you!  
  > **username_2**: try Biopyhton https://biopython.org/docs/1.75/api/Bio.PDB.mmcifio.html  class Bio.PDB.mmcifio.MMCIFIO      Bases: Bio.PDB.PDBIO.StructureIO      Write a Structure object or a mmCIF dictionary as a mmCIF file.  
  
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