[ghemical-devel] Molecule Comparison

[Tommi Hassinen]

On Tue, 11 Apr 2006, Donald Ephraim Curtis wrote:

> same.  For example, selecting one molecule and finding all similar molecules 
> (finding all water molecules).  I was just wondering what facilities are 
> already included in the ghemical code that would help do this, or any 
> algorithms that would help.  One idea was to convert the molecules using

Hello,

finding equivalent molecules sounds like a good general-purpose feature ; 
I'm willing to take this on my "todo"-list.

Regards,

 	Tommi