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mol to smiles function (solving) #67

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Leticia-maria opened this issue Dec 28, 2021 · 2 comments
Open

mol to smiles function (solving) #67

Leticia-maria opened this issue Dec 28, 2021 · 2 comments
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@Leticia-maria
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Leticia-maria commented Dec 28, 2021

The method moltosmiles is missing, I will submit a PR solving it. Please someone(@mojaie) could assign me on this issue? #23

Strategy:

https://stackoverflow.com/questions/51195392/smiles-from-graph
https://github.com/dakoner/keras-molecules/blob/dbbb790e74e406faa70b13e8be8104d9e938eba2/convert_rdkit_to_networkx.py

@mojaie
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mojaie commented Jan 4, 2022

Thank you very much!

FYI:
The implementation of smilestomol is based on the following specifications

Another option, if possible, is to create an interface to the available implementations to avoid reinventing the wheel (e.g. InChI and libcoordgen interface in this library).

@DoktorMike
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Did you ever find the time to make a PR for this @Leticia-maria ? Just curious because I think it would be a cool feature to add to this already great package. :)

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