Re: [Rdkit-discuss] SMILES to graphs

2019-07-17 Thread Mario Lovrić
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 =

Re: [Rdkit-discuss] SMILES to graphs

2019-07-17 Thread Jan Halborg Jensen
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

[Rdkit-discuss] SMILES to graphs

2019-07-16 Thread Navid Shervani-Tabar
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