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canonical isomeric smiles sometimes has explicit hydrogen #4

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ChayaSt opened this issue Nov 11, 2018 · 4 comments
Open

canonical isomeric smiles sometimes has explicit hydrogen #4

ChayaSt opened this issue Nov 11, 2018 · 4 comments
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@ChayaSt
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ChayaSt commented Nov 11, 2018

Canonical isomeric smiles sometimes has explicit hydrogens.
@ChayaSt ChayaSt added the bug Something isn't working label Nov 11, 2018
@davidlmobley
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Sometimes aren't explicit hydrogens necessary to indicate the chirality? (But maybe I'm confused).

@ChayaSt
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ChayaSt commented Nov 11, 2018

Yes. But sometimes all hydrogens are given explicitly, not just the ones needed for chirality.

@ChayaSt ChayaSt mentioned this issue Nov 21, 2018
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ChayaSt commented Nov 21, 2018

Addressed by #8

@ChayaSt ChayaSt closed this as completed Nov 21, 2018
@ChayaSt
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ChayaSt commented Feb 14, 2019

Oops! With RDKit molecules, mol_to_smiles(mol, explicit_hydrogen=False) returns a SMILES with explicit hydrogen.

@ChayaSt ChayaSt reopened this Feb 14, 2019
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@ChayaSt @davidlmobley