diff --git a/environments/posebench_environment.yaml b/environments/posebench_environment.yaml index 53727e7..6591e57 100644 --- 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