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wengong-jin / icml18-jtnn

Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)
MIT License
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about molvae/sample.py #17

Closed MinkyuHa closed 6 years ago

MinkyuHa commented 6 years ago

Dear Wengong

I'd like to ask one question about molvae/sample.py.

From the description about sample.py, "This script prints each line the SMILES string of each molecule. prior_mols.txt contains these SMILES strings." However sample.py does not use prior_mols.txt but just create variable randomly by using model.sample_prior(prob_decode=True). (There is no code using prior_mols.txt in this repository)

README.md needs to be updated? or sample.py script needs to be updated ? What is correct ?

Best Regards, Minkyu Ha

wengong-jin commented 6 years ago

Hi,

Sorry, prior_mols.txt is a sample output. Just for illustration.

Wengong