BioPandas / BioPandas/biopandas
Merging HETATM and ATOM entries into one DataFrame
- Dominant language
- Python
- Stars
- 756
- Forks
- 119
- Avg merge
- 23h 8m
- Merged PRs (30d)
- 2
Description
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 may look like the protein chains are all ATOM, but wwPDB uses different criterium:
> only natural amino-acids (and nucleic acids) are marked as ATOM, and the modified ones are > > > marked as HETATM.
> So MET is ATOM but MSE is HETATM.
> If you keep them both separately such an example:
ppdb.df['ATOM']['b_factor'].plot(kind='hist')
> won't work as expected - it may skip some residues
That's a good point and I haven't thought of that! The reason why I kept these separate is that I am mostly working on cases where HETATMs refer to non-protein residues. The HETATM--MSE issue should definitely be addressed somehow and I would have to think about it more ... Suggestions would be welcome.
Contributor guide
Research direction
Review the existing handling of separate ATOM and HETATM DataFrames, using the MSE example and the non-protein HETATM cases described here to define the desired behavior. The issue names no files or tests; done should ensure modified residues such as MSE are not omitted when atom data is used together.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- pandas, python
- Domain
- bioinformatics, data
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 25/100