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

[Tommi Hassinen]

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outdated or not funtional.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