ubuntu22_py312_rdkit202503.yml

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image_name: "ubuntu2022_gcc12_py312_rdkit202503"
image_base: "nvcr.io/nvidia/cuda:12.5.0-devel-ubuntu22.04"
cxx_compiler_id: "gcc"
cxx_compiler_version: "12"
cmake_version: "3.30.0"
python_version: "3.12"
python_conda_deps:
  - "pytorch"
  - "libboost-python-devel"
  - "libboost-headers"
  - "libboost-devel"
  - "pytorch-cuda=12.4"
  - "rdkit=2025.03.6"
  - "librdkit-dev=2025.03.6"
  - "pandas"
  - "scikit-build=0.18"
  - "pytest"
python_pip_deps:
install_clang_tools: false