LUNA: drug discovery toolkit
LUNA  is an object-oriented Python 3 toolkit for drug design that makes it easy to analyze very large data sets of 3D molecular structures and complexes, and that allows identifying, filtering, and visualizing atomic interactions.
LUNA also implements three hashed interaction fingerprints (IFP): Extended Interaction FingerPrint (EIFP), Functional Interaction FingerPrint (FIFP), and Hybrid Interaction FingerPrint (HIFP) – inspired by ECFP , FCFP , and E3FP . These IFPs encode molecular interactions at different levels of detail, provide several functionalities to trace individual bits back to their original atomic substructures in the context of the binding site, and are RDKit-compatible.
Installation and Usage
For installation and usage instructions, see the documentation.
LUNA is available under the MIT License.
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.