Molecular fingerprints from spectral graph theory. 3D-aware and physics-based at linear algebra speed.
Install via conda with the following commands:
git clone https://github.com/hjkgrp/SpectralScorecd SpectralScoreconda env create --file=install/SpectralScore_cpu.ymlconda activate SpectralScorepip install -e '.[cpu]'
To install the GPU version, simply update the .yml and pip commands to SpectralScore_gpu.yml and pip install -e '.[gpu]'
