Calculation of interatomic interactions in molecular structures
-
Updated
Sep 3, 2024 - Python
Calculation of interatomic interactions in molecular structures
Fast and All atom Protein-Ligand Interaction Profiler
Interface for AutoDock, molecule parameterization
Molecule Validation and Standardization
ChEMBL database structure pipelines
Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation
A dependency-free cross-platform swiss army knife for PDB files.
Adding hydrogens to molecular models
A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
PDBFixer fixes problems in PDB files
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
Python3 translation of AutoDockTools
Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
Open-source tool to generate 3D-ready small molecules for virtual screening
Contact map analysis for biomolecules; based on MDTraj
Plausibility checks for generated molecule poses.
Add a description, image, and links to the method-rule-based topic page so that developers can more easily learn about it.
To associate your repository with the method-rule-based topic, visit your repo's landing page and select "manage topics."