BioPandas / BioPandas/biopandas

Mol2 files bonds

Open
#54 8 comments 0 reactions 0 assignees View on GitHub
enhancement
Dominant language
Python
Stars
756
Forks
119
Avg merge
23h 8m
Merged PRs (30d)
2

Description

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

Contributor guide

Open the contributing guide

Research direction

Start at PandasMol2().read_mol2() and inspect how the @ATOM section is parsed into the dataframe. Trace the handling of the mol2 bond section and define the resulting dataframe access; done means bond records are available alongside the parsed atom data.

Written by the indexing model from the issue text.

Assessment

Tech stack
pandas, python
Domain
bioinformatics, data
Issue type
Feature
Difficulty
3/5
Estimated time
1-2 days
Activity status
Stale
Clarity
Mostly clear
Newbie friendliness
42/100

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