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Category: Command-line Tools
Group: 2.0 alpha/beta
Submitted By: drc (chris_swa)
Assigned to: Nobody/Anonymous (nobody)
I tried the following search.
/usr/local/bin/babel /Users/user/Desktop/outputfile.fs -osmi /Users/
192 candidates from fingerprint search phase
I think the problem is that the original file used to generate the .fs did not
have explicit hydrogens. When I add hydrogens there is no error.
This probably raises a wider issue, when searching using a SMILES/
SMARTS that contain an explicit hydrogen the search will fail silently for
files that do not contain explicit hdrogens. Is this correct? If so should I
add a comment to the user docs that you ought to add hydrogens before