Skip to content

Commit

Permalink
updated doc
Browse files Browse the repository at this point in the history
  • Loading branch information
shiwentao00 committed Apr 2, 2021
1 parent 5c31435 commit 8aa045f
Showing 1 changed file with 7 additions and 2 deletions.
9 changes: 7 additions & 2 deletions README.md
Original file line number Diff line number Diff line change
Expand Up @@ -25,10 +25,15 @@ The trained model will be saved in the ```out_dir``` directory. We can generate
python sample.py -result_dir your_output_dir
```

The default setting yields over 80% valid rate for character-level tokenization and regex-based tokenization, and it gives 99.9% valida rate for SELFIES tokenization. Here are some sampled molecules:
The default setting yields over 80% valid rate for character-level tokenization and regex-based tokenization, and it gives 99.9% valida rate for SELFIES tokenization. After the sampling, we can filter out the invalid SMILES:
```
python filter_sampled.py -result_dir your_output_dir
```

Here are examples some sampled molecules:

<p align="center">
<img width="250" height="100" src="figure/sampled_mol.png">
<img width="150" height="400" src="figure/sampled.png">
</p>


Expand Down

0 comments on commit 8aa045f

Please sign in to comment.