[Joelib-devel] Re: [Joelib-help] Canonified version?

[Xinshan K. <jas...@ya...>]

Dear Joerg,

I am a new user of the package, and I have a kind of
similar problem to Andreas'.  Thanks for the info. you
have provided in this thread.  One remaining question
I have regarding to Morgan routine is:  will each
molecule end up the same unique numbering no matter
what initial values are assigned?  The reason is that
I did a test to convert between SDF and SMILES back
and forth a couple times, and every time there is a
portion of molecules in the collection show different
SMILES strings compared to the previous rounds.  Any
information is appreciated.

Thanks,

Jason

-----------------------------------------

>Hi Andreas,
> 
> morgan.renumber(tMol); returns the renumbered
molecule (no salts!).
> 
> In detail:
> - Applying a modified BFS search which assigns the
initial values
> - The rest of the algorithm uses this numbers to get
an unique 
> renumbering for this molecule. If renumbering ties
occur, there are 
> several tie resolvers using different atom labels.
> - Finally, the returned molecule should be uniquely
renumbered, as far 
> as the morgan algorithm and the tie resolvers can
grant this.
> 
> If you put then this molecule into a SMILES
generator, it should always 
> return the same SMILES, even, if the original
molecules used another 
> numbering scheme.
> 
> Kind regards, Joerg



		
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