Question for command - Githubissues

coleygroup / molpal

active learning for accelerated high-throughput virtual screening

MIT License

159 stars 36 forks source link

Question for command #3

Closed rebirthjin closed 3 years ago

rebirthjin commented 3 years ago

Hi! I'm very interesting your program!

Is it possible to run the docking and lookup objective simultaneously? command like:

python run.py --objective docking .... --objective lookup ....

Thank you for sharing.

davidegraff commented 3 years ago

Hello!

i believe you’re talking about multi-objective optimization. Unfortunately, we don’t currently support this but we plan to implement it in a future update!

rebirthjin commented 3 years ago

@davidegraff Thanks for kind response. I wonder that molpal provides an iterative optimization by docking and model at same time. I appreciate your great jobs!