Autodesk / molecular-design-toolkit
Notebook-integrated tools for molecular simulation and visualization
☆166Updated 7 years ago
Alternatives and similar repositories for molecular-design-toolkit:
Users that are interested in molecular-design-toolkit are comparing it to the libraries listed below
- 2D and 3D molecular visualization in Jupyter notebooks using 3DMol.js and D3.js☆80Updated 7 years ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆185Updated last year
- Python interface of cpptraj☆176Updated 3 months ago
- Experiments with expanded ensembles to explore chemical space☆191Updated 3 months ago
- Simplified and standard interface to a number of cheminformatics toolkits☆87Updated last year
- HTMD: Programming Environment for Molecular Discovery☆267Updated 3 weeks ago
- An embeddable webGL molecule viewer and file format converter.☆86Updated 3 years ago
- Biomolecular simulation trajectory/data analysis.☆146Updated this week
- MoleculeKit: Your favorite molecule manipulation kit☆219Updated 3 weeks ago
- MD trajectory server☆34Updated last year
- ☆118Updated 8 years ago
- LOOS: a lightweight object-oriented structure analysis library☆125Updated last month
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆251Updated last month
- Sire Molecular Simulations Framework☆95Updated last year
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆127Updated 11 months ago
- A primer on statistical mechanics for biochemists☆46Updated 2 years ago
- Catalog of Open Source Molecular Modeling Projects☆99Updated 3 months ago
- The chemistry library you were waiting for☆218Updated last year
- Tinker: Software Tools for Molecular Design☆140Updated last week
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆114Updated 6 years ago
- Systematic force field optimization.☆150Updated 5 months ago
- Automated omics-scale protein modeling and simulation setup.☆52Updated 3 years ago
- A data set of 20 million calculated off-equilibrium conformations for organic molecules☆97Updated 2 years ago
- APBS - software for biomolecular electrostatics and solvation☆128Updated 4 years ago
- Describe and apply transformation on molecular structures and topologies☆112Updated last week
- GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).☆174Updated 7 months ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆271Updated last week
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆339Updated last week
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆290Updated last week
- Collective variables library for molecular simulation and analysis programs☆222Updated this week