Rejection sampling #10
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| return MACCSkeys.GenMACCSKeys(Chem.MolFromSmiles(smiles)) | ||
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| def tanimoto_dist_func(smiles1: str, smiles2: str, fingerprint: str="morgan"): |
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Let's convert fingerprint type options e.g. "morgan" vs "maccs" vs "ecfp" to an enum and call a match statement on the supported options.
| maccs_sim_to_lead: float=-1 | ||
| inchi: str=None | ||
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| def score(self): |
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How would we modify the scoring function?
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this can be tackled in future iterations, when we experiment with something other than the qed constrained optimization problem.
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