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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.
The text was updated successfully, but these errors were encountered:
Need to find a way to include SMILES strings for each molecule. This will unlock a lot of additional functionality, like:
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.
The text was updated successfully, but these errors were encountered: