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samoturk / mol2vec

Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures
BSD 3-Clause "New" or "Revised" License
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Convert sentences to mol #8

Closed cddt closed 5 years ago

cddt commented 5 years ago

After applying mol2alt_sentence to get the molecular sentence, is there any way to convert this back to the Mol object?

E.g. I have the sentence ['1016841875', '198706261', '2245384272', '2909042096', '2245384272', '2909042096', '1016841875', '198706261'] - can I convert this back to an rdkit.Chem.rdchem.Mol object?

I have found the object mol2vec.helpers.IdentifierTable but I'm unsure what's used for or if its helpful.

PS: the mol2vec project is a great implementation and very helpful for my research so far!

samoturk commented 5 years ago

After quickly thinking about it, I think it is potentially possible to reconstruct a molecule from Morgan identifiers but would probably be quite a hurdle to implement this and I also don't know of such implementation.

Thanks for using it! :)

cddt commented 5 years ago

I have an idea for an implementation. I will let you know if I can make any progress on it (probably not before November due to other commitments).