Re: [OpenBabel-Devel] Fragmentation

[Noel O'B. <bao...@gm...>]

Hi Anonymous,

What sort of fragmentation are you talking about exactly?

If you consider the paths in a FP2 as fragments then you can get them
as follows:

C:\Users\Noel>obabel -:"CCC" -ofpt -xs
>
0 6 1 6 <670>
0 6 1 6 1 6 <260>
1 molecule converted

In other words, there are two fragments, C-C and C-C-C. Currently
there is no option to show counts though...

- Noel

On 21 December 2010 21:55, erapp <er...@mi...> wrote:
>
> All,
>
> I have a question about using OpenBabel to fragment a molecule.  Is there
> any way to fragment a given molecule such that detailed information is
> provided about the given fragment (i.e. all bonds for each atom in addition
> to the other atoms in the fragment and associated bonds).  I need to be able
> to find all unique fragments for a molecule of a given length (i.e. number
> of atoms in fragment) and provide information about what makes it unique.  I
> tried mna but that doesn't seem to provide the detailed information I need
> (or not in the GUI.....or I don't have the options set correctly).
>
> It would also be great if I could get a count of the number of instances but
> that is less important.
>
> Thanks!
> --
> View this message in context: http://forums.openbabel.org/Fragmentation-tp3159761p3159761.html
> Sent from the openbabel-devel mailing list archive at Nabble.com.
>
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