How about a regex filter on the all-atom SMILES?

-P.

On Wed, Jan 18, 2017 at 9:56 AM, Milinda Samaraweera <
milindaatw...@gmail.com> wrote:

> Dear Experts,
>
> I am trying to figure out a way to exclude entries which contain heavy
> atoms (13C, 2H, 3H, etc), from a SD file (which has close to two thousand
> entries) and write an updated file with the remaining entries.
>
> I do understand how to read/write SD files using rdkit.
>
> What I do understand is how to detect entries with heavy isotopes: Is
> there an efficient and correct way of achieving this using rdkit?
>
> thanks,
> --
> Milinda Samaraweera
>
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