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aspuru-guzik-group / ORGANIC

Code repo for optimizing distributions of molecules.
GNU General Public License v3.0
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How to generate new molecules using ORGANIC and/ ORGAN? #7

Open chengthefang opened 6 years ago

chengthefang commented 6 years ago

Hi authors,

Thank you for your impressive paper and kind release of the codes. I am inspired by the ORGAN and ORGANIC work, and would like to play with that to see how powerful the RL+GAN is in de-novo molecular design. However, I went through the ORGANIC codes, but couldn't figure out how to use the trained model to generate new molecules for a given molecule? If possible, would you mind provide a simple example to show how to implement the new molecule generation with the codes?

Thanks, Cheng

wujinkui commented 5 years ago

dalao(大佬 do you know how to generate new molecules using ORGANIC now? If not, have you found another code to generate new molecules?