Set up issue about torsional-diffusion

[Ankeet3]

I had the same issue. We encounter it because we are generating our own smiles.csv files, and it expects a header for the smiles.csv file. So you can enter a header for your smiles.csv, like "smile_str, num_conformers, smile_str". Another alternative is to go about editing the generate_confs.py file to account for the lack of header in your smiles.csv file.

[corinwagen]

I also encountered this problem! Same workflow. My smiles.csv file looks like this:

CCCCC, 10, CCCCC

Any advice?

[aksangha]

I encountered the same issue.

[brje01]

Thanks so much at @Ankeet3 ! I can confirm that that fixed the issue for me as well