diff --git a/apps/molecular_docking/helixdock/reproduce_posebuster.sh b/apps/molecular_docking/helixdock/reproduce_posebuster.sh index 307beed5..d0ac9c05 100644 --- a/apps/molecular_docking/helixdock/reproduce_posebuster.sh +++ b/apps/molecular_docking/helixdock/reproduce_posebuster.sh @@ -1,7 +1,7 @@ log_dir="reproduce_posebuster" mkdir -p log/$log_dir init_model="model/helixdock.pdparams" -dataset_config="configs/dataset_configs/pdbbind_core.json" +dataset_config="configs/dataset_configs/poesbusters.json" model_config="configs/model_configs/helixdock_model.json" train_config="configs/train_configs/lr8e-4_ema.json" encoder_config="configs/model_configs/helixdock_encoder.json" diff --git a/apps/molecular_docking/helixdock/requirements.txt b/apps/molecular_docking/helixdock/requirements.txt index 46697b73..ad66cea9 100644 --- a/apps/molecular_docking/helixdock/requirements.txt +++ b/apps/molecular_docking/helixdock/requirements.txt @@ -5,4 +5,3 @@ rdkit-pypi==2022.3.3 paddlepaddle-gpu=2.4.1 tqdm scikit-learn -logging