Code for matching ligands to cavities

First step is to compile the Zernike binary from Rosetta

git clone https://github.com/Andre-lab/rosetta

Compilation: Information: https://docs.rosettacommons.org/docs/latest/build_documentation/Build-Documentation#setting-up-rosetta-3_alternative-setup-for-individual-workstations_scons-mac-linux_pilot-apps_scons

cd to rosetta/source and then run: python scons.py bin zernike mode=release -j10 cxx=clang

Run it with: zernike -xyzfile <input xyz + lj file> -descriptor_out -voxelgrid_out

Additionally the parameters can be set: -zernike_descriptor:order 20 -zernike_descriptor:grid_size 64 -zernike_descriptor:surface_type MS -zernike_descriptor:probe_radius 1.4 -zernike_descriptor:shell_thickness 2

To visualize the code and do euclidian norms you need Need: plotly numpy pandas