Dear Kangway, Thank you very much! M. On Thu, Jun 4, 2020 at 6:56 PM Chuang, Kangway <[email protected]> wrote:
> Hi Michal, > > You can use rdkit.Chem.rdmolfiles.MolFragmentToSmiles (or related > MolFragmentToSmarts) and specify an atom id list with "atomsToUse": > > e.g. > > rdkit.Chem.rdmolfiles.MolFragmentToSmiles(mol, atomsToUse=[11,13,22,15]) > > Kangway > ------------------------------ > *From:* Michal Krompiec <[email protected]> > *Sent:* Thursday, June 4, 2020 10:45 AM > *To:* RDKit Discuss <[email protected]> > *Subject:* [Rdkit-discuss] PathToSubmol on atom indices? > > Hello, I noticed this was discussed before and I'm wondering if anything's > changed. > Is it possible to extract a substructure from a molecule, based on atom > indices? I understand that Chem.PathToSubmol does something similar, but > takes bond indices. > Best, > Michal >
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