Hello, no such version is maintained anymore. However, at libghemical sources there is a subdirectory src/simple_test where are sources for several small command-line example programs. These example programs for example read in a file, run a geometry optimization, and finally save the file (this is example2.cpp). The example programs are maintained, and I will fix them if they are outdated or not funtional. If you have more examples please send them to me... Regards, Tommi On Sun, 18 Feb 2007, Geoffrey Hutchison wrote: > 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