Synthemol

Latest version: v1.0.3

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0.0.1

This release marks the state of the code used during the first round of generation for experimental testing. Molecules were generated using 20k rollouts for RF RDKit, chemprop, chemprop RDKit, and random models. Each was filtered using train hits Tversky similarity <= 0.5, ChEMBL antibiotics Tversky similarity <= 0.5, top 20% scores, and k-means clustering into 50 clusters. Among these 200 molecules, 103 are available from Enamine and will be purchased. All instructions for reproducing these results are in the README.

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