BioPandas / BioPandas/biopandas

Merging HETATM and ATOM entries into one DataFrame

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#53 0 comments 1 reaction 0 assignees View on GitHub
bug enhancement
Dominant language
Python
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Merged PRs (30d)
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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

Open the contributing 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

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