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Hi! I'm kinda new in the programming world and I have a doubt about how to use the command-line wrapper function.
So I have a .txt with a bunch of SMILES and I want to calculate their 2D descriptors, so how should I use the padeldescriptor function so I only calculate the 2D? Because by default I get all 1875 descriptors.
I wrote something like this:
Thanks!
The text was updated successfully, but these errors were encountered:
Hi! I'm kinda new in the programming world and I have a doubt about how to use the command-line wrapper function.
So I have a .txt with a bunch of SMILES and I want to calculate their 2D descriptors, so how should I use the padeldescriptor function so I only calculate the 2D? Because by default I get all 1875 descriptors.
I wrote something like this:
Thanks!
The text was updated successfully, but these errors were encountered: