On Mon, Oct 25, 2010 at 11:47 AM, Egon Willighagen <
egon.willighagen at gmail.com> wrote:

> Nina,
>
> On Mon, Oct 25, 2010 at 12:28 PM, Peter Murray-Rust <pm286 at cam.ac.uk>
> wrote:
> > On Mon, Oct 25, 2010 at 10:33 AM, Nina Jeliazkova <
> jeliazkova.nina at gmail.com> wrote:
> >> For gaussian files it should be feasible as well, does CDK reads
> gaussian files ?
> >
> > JUMBO does and the transofrmation is designed to be lossless by using a
> dictionary structure.
>
> CDK has only a minimal Gaussian readers, that extracts 3D coordinates,
> and might actually do vibrations, but nothing much else.
>
> I think what we will want to do, is extend the CDK CMLReader to
> understand the CMLComp conventions...


That's exactly the right way to go. A typical CMLComp document (from a log
file) might include modules such as init; optimisation, final coords,
Hessian, Frequencies, NMR calculations.



-- 
Peter Murray-Rust
Reader in Molecular Informatics
Unilever Centre, Dep. Of Chemistry
University of Cambridge
CB2 1EW, UK
+44-1223-763069