Contains the docker commands needed to compile the latest RDKit for Ubuntu. Once built, the image will contain a zipped tar file with the compiled RDKit binaries. At the moment, out builds default to Ubuntu 22:04.
- Create a new directory:
mkdir rdkit_binaries - Build the image:
docker build --tag rdkit_ubuntu_image . - Start a container:
docker run -it --rm -v $PWD/rdkit_binaries:/rdkit_binaries rdkit_ubuntu_image - Within the container, move the tar ball to the mounted directory:
cp /tmp/rdkit-Release_2024_09_1_ubuntu_22_04.tar.gz /rdkit_binaries - Exit the container
tar xf rdkit-Release_2024_09_1_ubuntu_22_04.tar.gzcp -r rdkit-Release_2024_09_1/Code /usr/local/include/rdkitcp rdkit-Release_2024_09_1/build/lib/* /usr/lib
- Update the RDKIT_VERSION variable in the docker file as needed
- Similarly, update the version used in the installation instructions above as needed