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InChIKey of suspects / targets in ftable-state.csv
If we have SMILES for ShinyScreen, it would be very useful to have the accompanying InChIKey (IK) in ftable-state.csv, or the equivalent future MetFrag file (see #44 (closed) ). This means we can do a quick cross-check if the top-ranked MetFrag (or other) candidate matches by string matching in downstream data analysis. Right now only Name is saved, if we had SMILES, we could calc IK on the fly, but IK inline is even easier ... @todor.kondic