Hi,
/usr/local/bin/obabel' '/Users/username/Desktop/MyFile.fs' -osmiles
-S'Fc1cc2NCCc2cc1' -at1 -aa
returns
Cc1ccc(NCCc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])cc1 MLS000590224-01
0.536585
With a tab between SMILES and ID, and a space between ID and Tanimoto score.
It might be better to have the same delimiter between each
Cheers,
Chris
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