biopandas
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BioPandas
Working with molecular structures in pandas DataFrames
Small update to support AF2 v3. Very high structure:code ratio in this PR 😁
PandasMol2().read_mol2() reads and parses a mol2 file, however, in the dataframe, only the @ATOM section is present. Is there any way to access the bonds? Thanks Botond
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...
The mmCIF parser and class now opens the way for a mmCIF -> PDB conversion method :)
#### Describe the workflow you want to enable From what I can understand PandasPDB.rmsd can calculate the rmsd only if both dataframes have the same length. However, if I want...
### 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...
#### Is support for .mmCIF files planned any time in the near future?
Hi, The setup.py has the lines: ``` package_data={'': ['LICENSE.txt', 'README.md', 'requirements.txt'] }, ``` But the license and requirements files are not present in the 0.2.5 tarball, thus it is not...
If a PDB file has no records of a certain type (for instance no HETATM or no ATOM), then the (empty) dataframe is created with the 'line_idx' column as type...
Hi! Nice library, has a lot of potential. Is there a way to renumber residues? Renumbering atoms seems trivial (just assign a range to the atom_number), however renumbering residues would...
