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?
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