search

mojaie / MolecularGraph.jl_notebook

Notebook tutorials for MolecularGraph.jl
Creative Commons Attribution 4.0 International
11 stars 3 forks source link

Transform mol to smiles #5

Open Leticia-maria opened 2 years ago

Leticia-maria commented 2 years ago

Hello, I've checked the documentation, but I haven't found any method that transforms mol to smiles, only smiles to mol.

mojaie commented 2 years ago

Yes, unfortunately mol to smiles is not implemented yet... https://github.com/mojaie/MolecularGraph.jl/issues/23

Leticia-maria commented 2 years ago

Could I submit a PR implementing it? @mojaie

mojaie commented 2 years ago

Yes, I would be happy if you make a PR.

Leticia-maria commented 2 years ago

https://github.com/dakoner/keras-molecules/blob/dbbb790e74e406faa70b13e8be8104d9e938eba2/convert_rdkit_to_networkx.py

Leticia-maria commented 2 years ago

Strategy: https://stackoverflow.com/questions/51195392/smiles-from-graph

Leticia-maria commented 2 years ago

Yes, I would be happy if you make a PR.

@mojaie Please, could you assign me on this issue? I'm working to implement it