Sebastian Raschka

Add function for structural alignments via least-squares fit

4

A `staticmethod` least-squares superposition. We could call it `align` and implement it with similar parameters as the [rmsd](https://github.com/rasbt/biopandas/blob/master/biopandas/pdb/pandas_pdb.py#L118) function. In addition, it would be nice to have a `substructure` parameter...

mmCIF -> PDB conversion method

3

The mmCIF parser and class now opens the way for a mmCIF -> PDB conversion method :)

### Discussed in https://github.com/rasbt/biopandas/discussions/92 Originally posted by **rjboyd00** March 6, 2022 > Word on the street is that the PDB is moving towards the mmCIF file format as the primary...

Following up on the comment by @wojdyr in #52 > by the way, having atoms in two separate frames is rather not a good idea. > At first glance it...

I am cross-posting a discussion from the mailing list with regard to multi-PDB files containing MODEL & ENDMDL tags, which are currently not handled by BioPandas. However, it should definitely...

Add a new dataframe object as `PandasPdb.df['SSE']`, which contains secondary structure element information. This pandas `DataFrame` would have the same number of rows as the coordinate section DataFrame (`'ATOM'`) and...

The `rgyr` staticmethod should be implemented similar to the [rmsd](https://github.com/rasbt/biopandas/blob/master/biopandas/pdb/pandas_pdb.py#L118) staticmethod in `PandasPDB`

This should be implemented like the [`biopandas.pdb.PandasPDB.rmsd`](https://github.com/rasbt/biopandas/blob/master/biopandas/pdb/pandas_pdb.py#L118) static method.