Hi Nick,
On Friday, April 25, 2014, Nicholas Firth <[email protected]> wrote:
>
>
> When using RECAP in RDKit I want to get the smallest set of
> non-overlapping fragments using the RECAP rules, so for the example in the
> docs CCC(=O)OCCOc1ccccc1, I would expect to get the following [*]C(CC)=O,
> [*]CCO[*], [*]OC1=CC=CC=C1.
>
> However this isn't the case as I get the extra fragment [*]CCOc1ccccc1.
>
That's a feature! ;-)
> Does anyone know how to get the output that I'm after?
>
When you get the results back from RecapDecompose, you should use the
GetLeaves() method.
There's an example in the docs here:
http://rdkit.org/docs/api/rdkit.Chem.Recap-module.html
-greg
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