…th SMIRKS (via AMBIT atm)

…ve it there and make non-public.

…nd libiocml... so for now we need to put it in io.

…ue it is more efficient to use SMILES (or even InChI with FixedH). To map the atom correspondence to the InChI we still have to fall back to substructure matching but the correct approach of using the AuxInfo can also be used.

… in. We can't remove the old method that forces slow execution but it has now be deprecated. New tests added to demonstrate correct exectution.

…ate, a simple update would not be sufficient due to API differences.

…to make cdk-qsarmolecular depend on the fingerprint module which is reasonable since fingerprints are a molecular descriptor.