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Transform mol to smiles #5

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Leticia-maria opened this issue Dec 24, 2021 · 6 comments

Leticia-maria commented Dec 24, 2021

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

Owner

mojaie commented Dec 25, 2021

Yes, unfortunately mol to smiles is not implemented yet...
mojaie/MolecularGraph.jl#23

Author

Leticia-maria commented Dec 27, 2021 •

edited

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Could I submit a PR implementing it? @mojaie

Owner

mojaie commented Dec 27, 2021

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

Author

Leticia-maria commented Dec 28, 2021

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

Author

Leticia-maria commented Dec 28, 2021

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

Author

Leticia-maria commented Dec 28, 2021

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

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