Hi Tommi, A new contributor to Open Babel has been working on coordinate generation (e.g., SMILES to 3D) and also force fields. This is a nice idea since it allows cross-validation of the force field codes. (This is based on the Tripos-5.2 style parameter set.) I remember that in the Ghemical-1.x days, there was a "target1" which could be compiled for batch runs. Is that right? Perhaps we could make a set of molecules for validation like the MMFF94 set at ccl.net? Does a batch target work for the newer libghemical? Thanks, -Geoff