Running this model on new dataset

[chetankm1992]

Hi,

I am trying to run this model on new dataset. I know one of the data file I have to give as input is SMILES as by default is ZINC 250K dataset. When I checked the code it also requires, other files too, such as opt.test.logP-SA/zinc_plogp_sorted.csv. These files contains 800 molecules with I guess logP values but I am not sure how to generate such files from any other dataset. Did you providing any helper function or could you please suggest me how to do that and also how to get the penalized logP values?

Also what other data files are required to run the model?

In the code there are some hard coded values such as for the normalization, do I need to change according to new dataset and also is there any components needs to be updated in the code?

Thanks.