Jeff Guo

Hi @rajiv03, Thank you for your interest in REINVENT. The Create_Model_Demo is meant to train a model, denoted the "Prior", which learns the SMILES syntax. In order to learn the...

Hi @dd1github, I have changed the path and re-uploaded the previously corrupt drd2.pkl model.

Hi @LarsAC, In regards to exploiting larger machines, the `parallelization.number_cores` command should be partitioning docking jobs to run in parallel. You could try setting `parallelization.max_compounds_per_subjob` to a certain number to...

Hi @gongxq19, Sorry for the delay. Can you try running again with the latest code? There are new `Reinvent` and `ReinventCommunity` versions recently released.

Hi @dd1github, I have recently uploaded changes to reinvent and reinvent community and re-uploaded corrupt files. Would you be able to try again after pulling the code changes?

Hi @dd1github, I have just pushed changes to both the reinvent and reinvent community repositories corresponding to the release of REINVENT 3.0. Would you be able to try the reinforcement...

Hi @xuzhang5788, I have just pushed changes to both the reinvent repository and reinvent community repository. The changes correspond to the release of REINVENT 3.0. Would you be able to...

Hi @shkao, Sorry for the delayed response. The implemented version of AutoDock Vina in DockStream does not support any docking constraints (I believe a newer version of AutoDock Vina does)....

Hi @GemaRG96, Sorry for the delayed response. The scaffold memory contains all molecules collected during the production phase with the following 2 caveats: 1. All curriculum objectives are satisfied and...

Hi @WoutVanEynde, 1. The Model_Building_Demo notebook goes through an example of constructing your own QSAR model. The Create_Model_Demo notebook trains a new prior/agent 2. Yes, the Create_Model_Demo creates the initial...