mole env

2025-10-17 16:08:14 +08:00
parent e51f49e87a
commit f30f9ccd3d
4 changed files with 3751 additions and 0 deletions
--- a/requirements-mole.txt
+++ b/requirements-mole.txt
@@ -0,0 +1,12 @@
+torch>=1.9.0
+torch-geometric>=2.0.0
+pandas>=1.3.0
+numpy>=1.20.0
+scipy>=1.7.0
+scikit-learn>=1.0.0
+xgboost>=1.5.0
+rdkit>=2022.03.1
+openpyxl>=3.0.0
+pyyaml>=5.4.0
+click>=8.0.0
+