BioPandas / BioPandas/biopandas
Add function for structural alignments via least-squares fit
- Dominant language
- Python
- Stars
- 756
- Forks
- 119
- Avg merge
- 23h 8m
- Merged PRs (30d)
- 2
Description
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 for substructure alignment -- maybe accepting an iterable of residue numbers here.
Contributor guide
Research direction
Start with the rmsd function in biopandas/pdb/pandas_pdb.py and compare its parameters with the proposed align interface. Define how least-squares superposition and residue-number substructure selection should behave, then verify that the resulting alignment handles the requested full-structure and substructure cases.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- bioinformatics
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 30/100