[ghemical-devel] PDB export with ghemical 1.51

[Geoff Hutchison]

On Feb 17, 2005, at 10:15 AM, Avell Diroll wrote:

> I am using ghemical 1.51 "before bonobo branch" (great soft !) and I 
> was wondering if there is a way to export
> ghemical 1.51 gpr file format into pdb file format ?
> I have the latest release of openbabel (1.100.2) which only understand 
> the "old" gpr format (from ghemical 1.01).
> Did anyone try the openbabel cvs to check if support for gpr 1.51 was 
> added ? or found another way ?

Uh, that would be my responsibility.

Since I don't use 1.51 much, I haven't looked at the differences 
between the gpr 1.5x and 1.0x file formats, so there is not currently 
any way to do that. At first glance, it doesn't look like it's a huge 
change, but the Open Babel CVS won't work.

If I have some time this afternoon, I'll look at the changes to the gpr 
file format and add them to the openbabel-new-framework CVS tree. (This 
will form the OB 2.0 release.)

-Geoff