Interaction Fingerprints for Molecular Dynamics Simulation of MC-LR and MC-LF with PPP1 - Data

This data sets contains all data to reproduce the conclusions of the following manuscript to analyse, aggregate and visualise interaction fingerprints of Molecular Dynamics Simulation data. S. Jaeger-Honz, K. Klein, F. Schreiber: Systematic Analysis, Aggregation and Visualisation of Interaction Fingerprints for Molecular Dynamics Simulation Data, Journal of Cheminformatics 16 (28), 2024, https://doi.org/10.1186/s13321-024-00822-3. The scripts and libraries necessary to rerun the analysis are published under the following DOI: 10.5281/zenodo.10424417