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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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Extract vector representation of molecules #12

Open tevang opened 6 years ago

tevang commented 6 years ago

Is it possible to use the program just to encode a set of molecules in an sdf file to the vector representation? I would like to use this representation as feature vectors in my code for binding affinity prediction.

Lanorius commented 4 years ago

Did you ever figure out if that's possible? I have a similar task right now, and would also require the vector representation.

tevang commented 4 years ago

I attempted to modify the code to work with the latest Python version and upgrade all the dependencies to the current versions but I had to correct too many exceptions, thus I stopped at some point cause it wasn't worth the time.

UnixJunkie commented 2 years ago

I did not try but this should be possible. If the code is still working, the output of the encoder should be the latent-space encoding.