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SMILES validity featurizer #19

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kjappelbaum opened this issue Jun 8, 2023 · 2 comments
Open

SMILES validity featurizer #19

kjappelbaum opened this issue Jun 8, 2023 · 2 comments
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new-featurizer

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@kjappelbaum
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@Arkhymadhe Arkhymadhe self-assigned this Jul 23, 2023
@kjappelbaum
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I think what this will entail:

  • finding a way to mutate SMILES (e.g shuffle tokens, delete characters)
  • check using RDKit with the SMILES is syntactically and semantically valid
    Good point you raised: I would return the syntactic and semantic validity as two seperate values.

@kjappelbaum kjappelbaum mentioned this issue Jul 28, 2023
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also this one will require some form of sampling

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@kjappelbaum @Arkhymadhe