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

[Geoffrey Hutchison]

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.

Just a thought.

Cheers,
-Geoff