[BUG]: unable to run molpal in docking objective

coleygroup / molpal

active learning for accelerated high-throughput virtual screening

MIT License

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[BUG]: unable to run molpal in docking objective #45

Open BlankSama opened 1 year ago

BlankSama commented 1 year ago

Iam able to run molpal for lookup objective but unable to run it for docking.

i changed the objective configuration file as well but facing some bug.

i am using ubuntu 20.04

please find the attached screenshot

please guide me

davide-grheco commented 6 months ago

Probably a version mismatch with pyscreener. I believe MolPal is only compatible with pyscreener < 1.2.1. I do agree that changing the patch version number for API changes is a bit confusing.

kc-chong commented 1 month ago

I faced this issue with pyscreener ==1.1.1. Solved this by having pyscreener==1.2.2. So it's another way round instead pip install pyscreener==1.2.2