[ghemical-devel] GPR format vs. OpenBabel

[Geoff Hutchison]

On Jul 4, 2005, at 8:57 AM, Tommi Hassinen wrote:

>> Btw, I could compile ghemical-1.90 on my laptop. It seems I cannot
>> export molecules from gchempaint to ghemical-1.90. It does not  
>> read the
>> gpr files written using openbabel?
>
> Sometimes I need to change the .gpr format for my own works. I think I
> tested that import/export works with openbabel-1.100.2 but perhaps  
> the fix
> is only in 1.02/1.51 and not in 1.90. I need to check this tomorrow.

I'm more than happy to update the OpenBabel code to read/write new  
versions of GPR. I'll admit that I don't keep up-to-date with  
Ghemical CVS changes as I used to.

I updated the OB 2.0 development code to handle the changes in 1.51 a  
while ago, but didn't know that you were actively changing the CVS  
HEAD version.

If you could send me a few sample 1.90 files, I should be set (since  
I also have the code). But I wonder, why the Ghemical-1.90 code won't  
read older .gpr files? I know that for 1.0x and 1.5x, the OpenBabel  
code was very much in sync with the Ghemical code and wrote  
completely "correct" .gpr files.

Is Ghemical-1.90 ignoring backwards-compatibility with Ghemical 1.02  
and 1.51 files??

Cheers,
-Geoff