On 12/11/2012 17:50, David van der Spoel wrote:
> Hi,
>
> I have now implemented the extraction of G2/3/4 energies from Gaussian
> files, e.g.
>
> % babel -ig98 water-g3.log.gz -oinchi
> DHf(0K) = -56.778415 kcal/mol.
> DHf(298.15K) = -59.838414 kcal/mol.
> InChI=1S/H2O/h1H2
> 1 molecule converted
> 11 audit log messages
>
> Now my question is what to do with the result?
>
> So far I've used:
>
> OBPairData (set attribute and value)
> OBMol.SetData(PairData)
>
> since each calculation yields at least two values (Delta H_form at 0K
> and 298.15K) this seemed to be the most flexible way. Then
>
> OBPairData obpd = OBMol.GetData("DHf(0K)") would get the appropriate
> data struct from a molecule. Is this a suitable way?OBPairData is a good place for single items because they can be automatically output as properties in sdf or cml files (without programming). It would also be possible to make a descriptor DHf(T) with T as a parameter, although I doubt this is of sufficiently general interest. Is the code available? Chris ------------------------------------------------------------------------------ Monitor your physical, virtual and cloud infrastructure from a single web console. Get in-depth insight into apps, servers, databases, vmware, SAP, cloud infrastructure, etc. Download 30-day Free Trial. Pricing starts from $795 for 25 servers or applications! http://p.sf.net/sfu/zoho_dev2dev_nov _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
