Update env

BioinfoMachineLearning · Dec 22, 2024 · a09f1b2 · a09f1b2
1 parent 16e26db
commit a09f1b2
Showing 1 changed file with 5 additions and 3 deletions.
diff --git a/environments/posebench_environment.yaml b/environments/posebench_environment.yaml
@@ -1,5 +1,6 @@
 name: PoseBench
 channels:
+  - bioconda
   - pytorch
   - senyan.dev
   - nvidia
@@ -259,8 +260,9 @@ dependencies:
   - pytorch-cuda=11.8=h7e8668a_5
   - pytorch-mutex=1.0=cuda
   - pyyaml=6.0.1=py310h2372a71_1
-  - rdkit=2023.03.3=py310h399bcf7_0
+  - rdkit=2023.09.6=py310hb79e901_1
   - readline=8.2=h8228510_1
+  - reduce=4.14=py310h8ea774a_3
   - referencing=0.35.1=pyhd8ed1ab_0
   - reportlab=3.5.68=py310h94fcab3_1
   - requests=2.32.2=pyhd8ed1ab_0
@@ -401,7 +403,7 @@ dependencies:
       - m2r2==0.3.3.post2
       - mako==1.2.4
       - markdown-it-py==3.0.0
-      - mdanalysis==2.8.0
+      - mdanalysis==2.7.0
       - mdurl==0.1.2
       - git+https://github.com/amorehead/Meeko.git@patch-1
       - mistune==0.8.4
@@ -421,7 +423,7 @@ dependencies:
       - nglview==3.0.8
       - ninja==1.11.1
       - nodeenv==1.9.0
-      - numpy==1.24.4
+      - numpy==1.23.0
       - git+https://github.com/amorehead/openfold.git@fe1275099639bf7e617e09ef24d6af778647dd64
       - opt-einsum==3.3.0
       - opt-einsum-fx==0.1.4