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python usage [message #2311]

Sat, 05 October 2024 00:48

sukrit2024
Messages: 1
Registered: October 2024

Junior Member

I am new to data warrior. Can I use the functionality of data warrior from python? I want to use a jupyter notebook and use data warrior.

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Re: python usage [message #2325 is a reply to message #2311]

Sat, 26 October 2024 21:44

thomas
Messages: 737
Registered: June 2014

Senior Member

wrapping openchemlib, the chemistry engine behind DataWarrior, to be used with python should be possible, but somebody would have to do that.

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Re: python usage [message #2426 is a reply to message #2325]

Sat, 02 August 2025 12:15

Etnolekt
Messages: 1
Registered: August 2025

Junior Member

Hi, I wrote dwar2pd: a wrapper for openchemlib.js that allows you to load .dwar files directly into a Pandas DataFrame and decode idcodes to SMILES. Feel free to give it a try!

[Updated on: Sat, 02 August 2025 17:20]

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