Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation
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Updated
Jun 28, 2026 - Python
Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation
Calculation of interatomic interactions in molecular structures
Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake, Bolz, et al. (2025), https://doi.org/10.1093/nar/gkaf361
Interaction Fingerprints for protein-ligand complexes and more
Open Drug Discovery Toolkit
Fast and All atom Protein-Ligand Interaction Profiler
Contact map analysis for biomolecules; based on MDTraj
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