Hi, i was pointed to this by Ralf Tautehahn while using the rcdk package.
Take an SDF file with no H's and then call
AtomContainerManipulator.convertImplicitToExplicitHydrogens and no H's
But if the corresponding SMILES form is read in, and implcit H's are
converted to explicit, H's are added.
Can anybody replicate this?
NIH Chemical Genomics Center