can you please provide an example config file that use docking rather than lookup?

coleygroup / molpal

active learning for accelerated high-throughput virtual screening

MIT License

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can you please provide an example config file that use docking rather than lookup? #23

Closed likun1212 closed 2 years ago

likun1212 commented 2 years ago

i can't find any in this repo

davidegraff commented 2 years ago

You just need to provide a pyscreener config to the objective config argument and specify docking as the objective type. You can find an example of this at examples/objective/docking.ini