cxhernandez/molencoder

Use our own dataset?

Closed this issue · 1 comments

kexinhuang12345 commented

Hi,

Thanks for providing this great code.

I am trying to use my own dataset of SMILES strings, I couldn't find the script for preprocessing these raw strings to the input features (I notice the data you provided is already being preprocessed). If you have any, Could you point that out to me? Thanks!

cxhernandez commented

Hi @kexinhuang12345,

Sorry, I didn't get to this issue in time. Did you figure out how to modify parser_download.py to do what you need?