Jupyter widget to interactively view molecular structures and trajectories
☆913Feb 2, 2026Updated last month
Alternatives and similar repositories for nglview
Users that are interested in nglview are comparing it to the libraries listed below
Sorting:
- An open library for the analysis of molecular dynamics trajectories☆701Updated this week
- MDAnalysis is a Python library to analyze molecular dynamics simulations.☆1,540Feb 19, 2026Updated last week
- WebGL protein viewer☆716Apr 14, 2025Updated 10 months ago
- PDBFixer fixes problems in PDB files☆626Oct 30, 2025Updated 4 months ago
- HTMD: Programming Environment for Molecular Discovery☆273Nov 27, 2025Updated 3 months ago
- OpenMM is a toolkit for molecular simulation using high performance GPU code.☆1,803Feb 24, 2026Updated last week
- Parameter/topology editor and molecular simulator☆448Jan 12, 2026Updated last month
- Python interface of cpptraj☆188Jan 20, 2026Updated last month
- A Python Package for Protein Dynamics Analysis☆533Feb 13, 2026Updated 2 weeks ago
- A comprehensive macromolecular library☆901Feb 22, 2026Updated last week
- Working with molecular structures in pandas DataFrames☆749Aug 1, 2024Updated last year
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆686Jan 7, 2026Updated last month
- MoleculeKit: Your favorite molecule manipulation kit☆235Feb 25, 2026Updated last week
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆450Dec 15, 2025Updated 2 months ago
- 2D and 3D molecular visualization in Jupyter notebooks using 3DMol.js and D3.js☆85Mar 30, 2018Updated 7 years ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆383Feb 25, 2026Updated last week
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆80Sep 5, 2024Updated last year
- ☆137Aug 9, 2016Updated 9 years ago
- WebGL accelerated JavaScript molecular graphics library☆949Updated this week
- Interaction Fingerprints for protein-ligand complexes and more☆477Feb 22, 2026Updated last week
- The official sources for the RDKit library☆3,310Feb 23, 2026Updated last week
- A deep learning framework for molecular docking☆865Updated this week
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆540Jan 29, 2026Updated last month
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆964Feb 18, 2026Updated 2 weeks ago
- Open Babel is a chemical toolbox designed to speak the many languages of chemical data.☆1,284Mar 4, 2025Updated last year
- GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).☆185Sep 4, 2025Updated 6 months ago
- SchNetPack - Deep Neural Networks for Atomistic Systems☆910Feb 22, 2026Updated last week
- Development version of plumed 2☆483Feb 23, 2026Updated last week
- MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.☆732Jun 19, 2024Updated last year
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆315Jan 7, 2026Updated last month
- The new generation molecular viewer for IPython notebook☆82Apr 29, 2020Updated 5 years ago
- A Python API for the RCSB Protein Data Bank (PDB)☆334Jun 4, 2025Updated 9 months ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆649Oct 30, 2025Updated 4 months ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆350Jan 6, 2026Updated last month
- Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology☆6,562Feb 20, 2026Updated last week
- Molecular Processing Made Easy.☆529Jun 10, 2024Updated last year
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆337Feb 25, 2026Updated last week
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆1,144Feb 25, 2026Updated last week
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆292Feb 12, 2026Updated 2 weeks ago