I am trying to use your model to get the encoded representation of the smiles.

aspuru-guzik-group / chemical_vae

Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow

Apache License 2.0

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I am trying to use your model to get the encoded representation of the smiles. #30

Open Lanorius opened 4 years ago

Lanorius commented 4 years ago

When I run the command with a data-set specified in exp.json it trains the model, but does not return a file with the final encoded representation of the smiles. How can I change that?

mstrazar commented 3 years ago

Similar question here; is it possible to somehow use your pre-trained models (e.g. from the paper) to embed my own list of SMILES? @beangoben @jnwei