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Update conda configs for v0.5 release #176

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scal444 merged 1 commit into from
May 18, 2026
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Update conda configs for v0.5 release #176

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23 changes: 9 additions & 14 deletions .github/workflows/conda-build.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -38,26 +38,21 @@ jobs:
fail-fast: false
matrix:
include:
# Min python + min rdkit + min cuda supported by the feedstock.
- python: "3.10"
rdkit: "2025.3.6"
cuda: "12.9"
config: linux_64_c_stdlib_version2.17cuda_compiler_version12.9librdkit_dev2025.3.6python3.10.____cpython
- python: "3.11"
rdkit: "2025.3.2"
cuda: "12.9"
config: linux_64_c_stdlib_version2.17cuda_compiler_version12.9librdkit_dev2025.3.2python3.11.____cpython
rdkit: "2025.3.3"
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@evasnow1992 evasnow1992 May 18, 2026

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One minor point. Our README still contains the stale statement: “nvMolKit v0.2.0 supports RDKit 2024.09.6 and 2025.03.1. To install:”. We may want to update both the nvMolKit version and the new minimum RDKit version (2025.3.3).

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@scal444 scal444 May 18, 2026

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Good point, missed that in the version bump PR, will add in a followup

cuda: "12.6"
config: linux_64_c_compiler_version13c_stdlib_version2.17cuda_compiler_version12.6cxx_compiler_version13libboost_devel1.86libboost_headers1.86libboost_python_devel1.86librdkit_dev2025.3.3_h4d503be0
# Intermediate python + intermediate rdkit, covers the middle cuda.
- python: "3.12"
rdkit: "2025.3.6"
cuda: "12.9"
config: linux_64_c_stdlib_version2.17cuda_compiler_version12.9librdkit_dev2025.3.6python3.12.____cpython
- python: "3.13"
rdkit: "2025.9.2"
cuda: "12.9"
config: linux_64_c_stdlib_version2.17cuda_compiler_version12.9librdkit_dev2025.9.2python3.13.____cp313
config: linux_64_c_compiler_version14c_stdlib_version2.17cuda_compiler_version12.9cxx_compiler_version14libboost_devel1.86libboost_headers1.86libboost_python_devel1.86librdkit_dev2025.9.2_h272ea129
# Max python + max rdkit + max cuda supported by the feedstock.
- python: "3.13"
rdkit: "2025.9.5"
rdkit: "2026.3.1"
cuda: "13.0"
config: linux_64_c_stdlib_version2.28cuda_compiler_version13.0librdkit_dev2025.9.5python3.13.____cp313
config: linux_64_c_compiler_version14c_stdlib_version2.28cuda_compiler_version13.0cxx_compiler_version14libboost_devel1.88libboost_headers1.88libboost_python_devel1.88librdkit_dev2026.3.1_hf8c537c7
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steps:
- name: Check out source tree
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