After the adjacency matrix from rdkit you can do a lot with the networkx
python library.
On Wed, 17 Jul 2019, 10:00 Jan Halborg Jensen, wrote:
> You can get an adjacency matrix with the function GetAdjacencyMatrix:
>
> mol = Chem.GetMolFromSmiles(‘C’)
> am =
You can get an adjacency matrix with the function GetAdjacencyMatrix:
mol = Chem.GetMolFromSmiles(‘C’)
am = Chem.rdmolops.GetAdjacencyMatrix(mol)
> On 16 Jul 2019, at 21.06, Navid Shervani-Tabar wrote:
>
> Hello,
>
> I was wondering if it is possible to generate graph representations
Hello,
I was wondering if it is possible to generate graph representations from
SMILES using RDkit package.
Thanks,
Navid
___
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
3 matches
Mail list logo