erable' error.
>
>
> Any help appreciated. Thanks.
>
>
> Vin
>
>
> --
> *From:* Ivan Tubert-Brohman
> *Sent:* Wednesday, December 5, 2018 9:06 AM
> *To:* baptiste.cana...@gmail.com
> *Cc:* RDKit Discuss
> *Subject:* Re: [Rdkit-dis
From: Ivan Tubert-Brohman
Sent: Wednesday, December 5, 2018 9:06 AM
To: baptiste.cana...@gmail.com
Cc: RDKit Discuss
Subject: Re: [Rdkit-discuss] Count rings in bicyclic compounds
Hi Baptiste,
RDKit focuses on "simple rings". As far as I know, it has no builtin function
to
Hi Baptiste,
RDKit focuses on "simple rings". As far as I know, it has no builtin
function to return all possible cycles in a molecule.
For a molecule with a "basis set" of N rings, there can be up to 2^N-1 ring
systems, which can be obtained by taking all possible subsets (aka the
powerset) of
Hi RDKiters,
I would like to identify all cycles present in a molecular
structure. However, when the molecules correspond to bicyclic compounds,
the ring count does not correspond to the number actually observed in the
structure. Simple example:
>>> m = Chem.MolFromSmiles('C1CC2CCC1O2')
>>> r =
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