Dear all,
Working in an example I realized that there are at least two ways of
computing morgan fingerprints for a molecule using rdkit. But using the
exact same properties in both ways I get different vectors. Am I missing
something?
First approach:
info = {}
mol =
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
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