mol to smiles function (solving)

mojaie / MolecularGraph.jl

Graph-based molecule modeling toolkit for cheminformatics

MIT License

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mol to smiles function (solving) #67

Open Leticia-maria opened 2 years ago

Leticia-maria commented 2 years ago

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 commented 2 years ago

Thank you very much!

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

Daylight theory manual https://daylight.com/dayhtml/doc/theory/
OpenSMILES http://opensmiles.org/

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 commented 11 months ago

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. :)