Re: [OpenBabel-Devel] forcefield classes

[Geoffrey H. <ge...@ge...>]

On Feb 19, 2007, at 2:27 AM, Jean Br=E9fort wrote:

>>> to get ghemical to run in batch mode would be usefull for =20
>>> validation.
> Use libghemical?

Yes, exactly. I was more curious if there was already code to do this =20=

or if I'd have to write my own. I hadn't seen Tommi's  libghemical/=20
src/simple_test directory.

Attached is a patch to the current libghemical SVN that converts =20
example2 into a batch mode tool:

> for x in *.gpr; do echo -n "$x  "; ~/Devel/libghemical/src/=20
> simple_test/example2 $x | grep Energy; done

Tim: if you let me know what you want to use for a validation set, I =20
can crunch the numbers for you.

Cheers,
-Geoff