Add to_smiles function
#6038
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Add to_smiles function
#6038
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rusty1s
changed the title
to_smiles function to utils/smiles.py and teststo_smiles function
JakubPietrakIntel
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Nov 25, 2022
This PR: - Adds a PyG Graph `to_smiles` function based on the `from_smiles` function. - Adds further options to `x_map` and `e_map` to match RDkit's map indices - Fixes kekulize in the `from_smiles` function - Adds test to check `from_smiles` and `to_smiles` are consistent Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> Co-authored-by: rusty1s <matthias.fey@tu-dortmund.de>
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This PR:
to_smilesfunction based on thefrom_smilesfunction.x_mapande_mapto match RDkit's map indicesfrom_smilesfunctionfrom_smilesandto_smilesare consistent