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✨ Include SMILES strings for all molecules. #3

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astrogewgaw opened this issue Jul 15, 2021 · 0 comments
Open

✨ Include SMILES strings for all molecules. #3

astrogewgaw opened this issue Jul 15, 2021 · 0 comments
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enhancement New feature or request

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@astrogewgaw
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Need to find a way to include SMILES strings for each molecule. This will unlock a lot of additional functionality, like:

  • Generating images of molecular structures (and images).
  • Calculation of basic properties using other packages.
  • Interfacing with other packages or databases

Need to look into whether this can be done automatically, using an existing package or database. I have my doubts, mostly because I don't think that a molecule's name/formula maps uniquely to a SMILES string.

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