AlphaFill is an algorithm based on sequence and structure similarity that “transplants” missing compounds to the AlphaFold models. By adding the molecular context to the protein structures, the models can be more easily appreciated in terms of function and structure integrity.
In order to build alphafill, you need to have a modern C++ compiler (c++17), a recent version of cmake and the following libraries installed:
- Libzeep version 5.1.5 or higher
- libcif++ version 3.0.0 or higher (currently that's the develop branch)
- libpq, the PostgreSQL library
- libpqxx version 7.2 or higher
And then you also need yarn to package the data for the web interface. Additionally you need mrc to package all the runtime data into resources in the final excutable.
Once all the requirements are met, building is as simple as:
git clone https://github.com/PDB-REDO/alphafill
cd alphafill
yarn # will fetch all node modules
mkdir build
cd build
cmake ..
cmake --build .
cmake --install .