Merge pull request #293 from PaddlePaddle/helixdock

Helixdock fix requirements and dataset config issue
PaddlePaddle · May 28, 2024 · 3e8baaa · 3e8baaa
2 parents 36ee708 + 60c9075
commit 3e8baaa
Show file tree

Hide file tree

Showing 2 changed files with 1 addition and 2 deletions.
diff --git 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
@@ -5,4 +5,3 @@ rdkit-pypi==2022.3.3
 paddlepaddle-gpu=2.4.1
 tqdm
 scikit-learn
-logging