small molecules optimization

[amir-tagh]

Hello,

I have some small molecules which interact with a rather high binding affinity toward my protein. I was wondering if I could use MolDQN to optimize these compounds and dock them against the protein target and see if the binding affinity has increased.
I can not figure out how I can feed the "smi" of these compounds to the main.py and get the outputs.
could you please provide an example on how I can achieve this?

Thanks in advance.
Best,
Amir