where to get the mols.smi file ?

Question

where to get the mols.smi file ?

Closed this issue 3 years ago · 2 comments

Hi, may I know where I can get the mols.smi file as the data source to filter the smiles?
I just cannot find it in this Github site.

thx a lot!
Peter

Answer 1 · 2020-09-28T03:46:26.000Z

I have the problem， too

Answer 2 · 2021-07-20T11:21:11.000Z

Hi,

The mols.smi is generic, but if you want to use the same dataset as in the article it is called prior_trainingset and can be found in the data.tar.gz file available under Releases > 1.0.1.