README.md

create env :

micromamba create -n rdkit_dev cmake librdkit-dev eigen libboost-devel compilers zlib -c conda-forge
micromamba activate rdkit_dev

to compile :

If on mac with conda-forge clang :

export CC=$CONDA_PREFIX/bin/clang
export CXX=$CONDA_PREFIX/bin/clang++
export FC=$CONDA_PREFIX/bin/gfortran
cmake -S . -B build -DBUILD_TESTING=ON ..

if on linux with conda-forge gcc :

export CC=$CONDA_PREFIX/bin/gcc
export CXX=$CONDA_PREFIX/bin/g++
export FC=$CONDA_PREFIX/bin/gfortran
cmake -S . -B build -DBUILD_TESTING=ON ..