Tool:BioPandas - Working with molecular structures in pandas DataFrames
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5.9 years ago
se.raschka ▴ 140

Hi, all,

I was working on a little library over the last few days and wanted to spread the news. It's a simple idea -- Working with molecular structures in pandas DataFrames -- but it comes in very handy in my computational biology work. It's of course open source, so please feel free to use it if you find it useful!

 

http://rasbt.github.io/biopandas/

 

PS: Since I am mainly developing tools in the machine learning community and chronically busy, I'd welcome any kinds of contributions to BioPandas!

 

Here are few examples:

protein structure protein data bank pdb file Tool • 2.9k views
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Super-cool, what a great idea! The header records are also accessible, which is nice (pdb parsers usually go light on this). Would love to see some more examples. BTW, I think the "Residue Number" in the B-factor plot actually refers to the atom number.

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This is completely awesome ! I have been writing scripts to do many of these things

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