[ghemical-devel] JOELib+Ghemical

[Joerg K. Wegner]

Hello Geoff,

>> and there is no algorithm to calculate the charges like the Gasteiger one
>> for example.
> 
> 
> That's easy to solve using either Open Babel or JOELib. Both libraries 
> will calculate Gasteiger charges. I could easily change the current code 
> to pick up charges with the "synchronization" to OBMol.

That's correct !;-)
Have a nice weekend !

> -Geoff

Regards, Joerg



-- 
Dipl. Chem. Joerg K. Wegner
Univ. Tuebingen, Computer Architecture, Sand 1, D-72076 Tuebingen, Germany
Tel. (+49/0) 7071 29 78970, Fax (+49/0) 7071 29 5091
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