conda-molgrid

This repo contains a WIP conda build recipe for molgrid, the GPU-acclerated molecular gridding framework used in projects like gnina and liGAN.

NOTE: The build recipe does not work yet!

However, you can use the provided environment.yaml to create a conda environment in which you can build molgrid from source.

Building libmolgrid from source

Run the following commands to build and install libmolgrid:

git clone git@github.com:gnina/libmolgrid.git
git clone git@github.com:mattragoza/conda-molgrid.git
mamba env create --file=conda-molgrid/environment.yaml
mamba activate molgrid
cd libmolgrid
mkdir build
cd build
cmake .. \
	-DCMAKE_INSTALL_PREFIX=$CONDA_PREFIX \
	-DOPENBABEL3_INCLUDE_DIR=$CONDA_PREFIX/include/openbabel3 \
	-DOPENBABEL3_LIBRARIES=$CONDA_PREFIX/lib/libopenbabel.so \
	-DZLIB_LIBRARY=$CONDA_PREFIX/lib/libz.so
make -j8
make install

If you run into issues while following these instructions, please open an issue in THIS repository (as opposed to the libmolgrid repo) and I will try to help you resolve them.

Why mamba instead of conda?

I highly recommend using mamba for managing your conda environments. Mamba is a drop-in replacement for conda that is:

Faster at solving environments (>10x in my experience)
Better at resolving conflicts
More informative when something goes wrong

If you run the commands in the previous section with conda and run into issues, there is a non-negligible change that simply using mamba instead will fix the problem.