[ghemical-devel] Batch mode (old target1)?

[Geoffrey Hutchison]

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