/tools/MoleculeMO

MoleculeMO

jyasonik/MoleculeMO

18 stars7 forksJupyter NotebookAdded February 8, 2026
summary

MoleculeMO is a tool for multiobjective de novo drug design that utilizes recurrent neural networks to generate and optimize molecules based on various properties. It includes data preprocessing, model training, and validation of generated molecules for their pharmacokinetic properties.

description

Multiobjective De Novo Drug Design with Recurrent Neural Networks and Nondominated Sorting

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