openmolecules.org Forum: Functionality

Home » DataWarrior » Functionality » python usage

Show: Today's Messages :: Polls :: Message Navigator

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.

Report message to a moderator

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

Sat, 26 October 2024 21:44

thomas
Messages: 736
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.

Report message to a moderator

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]

Report message to a moderator

Previous Topic:

Export SMARTS

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Wed Sep 17 06:59:46 CEST 2025

Total time taken to generate the page: 0.09175 seconds