[ghemical-devel] Re: [Open Babel] Suggestions

[Jean Bréfort]

Le mardi 31 janvier 2006 à 11:05 -0500, Geoffrey Hutchison a écrit :
> On Jan 26, 2006, at 4:23 AM, Jean Bréfort wrote:
> 
> >>> 2. Generate "reasonable" 3D structures from 2D.
> >>> 10. Generate multiple "reasonable" conformations of a structure
> >>
> >> All of these are really going to require access to a force field or
> >> MOPAC or somesuch. Like Michael, I've thought about accessing
> >> libghemical where available. I think this may make some sense, but
> >> maybe someone will contribute a force field. (We have donated code
> >> for a tripos-like field, but the included parameters weren't  
> >> copyleft.)
> >
> > Hmm, libghemical needs openbabel. Circular dependencies must be  
> > avoided.
> > May be libmopac would be enough ?
> 
> No, I don't think libmopac is a good idea here. Most people, I think  
> want some sort of force-field driven 3D structures and conformations  
> FAST.
> 
> I don't know the best way to handle the potential circular  
> dependency, but here's one thought:
> * Open Babel checks for libghemical to incorporate the force field,  
> conformer generation, etc.
> * Libghemical removes the dependency on Open Babel (the current code  
> actually doesn't use libopenbabel in libghemical)
> * Ghemical (the program) still relies on libghemical *and*  
> libopenbabel where available.

Seems correct. Another possibility would be that libghemical adds a
module to libopenbabel.
Imagine we have an OB2Dto3DConverter, libghemical might implement its
derived class and register it (and other programs might do the same).

Cheers,
Jean