Autodesk / molecular-design-toolkitLinks
Notebook-integrated tools for molecular simulation and visualization
☆167Updated 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
Sorting:
- 2D and 3D molecular visualization in Jupyter notebooks using 3DMol.js and D3.js☆82Updated 7 years ago
- Python interface of cpptraj☆181Updated 7 months ago
- HTMD: Programming Environment for Molecular Discovery☆267Updated 2 months ago
- Experiments with expanded ensembles to explore chemical space☆192Updated 6 months ago
- Simplified and standard interface to a number of cheminformatics toolkits☆88Updated last year
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆186Updated 2 years ago
- MD trajectory server☆34Updated 2 years ago
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆115Updated 6 years ago
- LOOS: a lightweight object-oriented structure analysis library☆125Updated 4 months ago
- Systematic force field optimization.☆151Updated 8 months ago
- ☆127Updated 9 years ago
- Sire Molecular Simulations Framework☆96Updated 2 years ago
- Tinker: Software Tools for Molecular Design☆144Updated this week
- Catalog of Open Source Molecular Modeling Projects☆104Updated 6 months ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆355Updated last week
- Biomolecular simulation trajectory/data analysis.☆153Updated 3 weeks ago
- WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis☆203Updated last week
- An open set of tools for automating tasks relating to small molecules☆67Updated 3 years ago
- GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).☆179Updated last month
- A data set of 20 million calculated off-equilibrium conformations for organic molecules☆98Updated 3 years ago
- Tensorflow + Molecules = TensorMol☆275Updated 4 years ago
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆265Updated 3 weeks ago
- Installable VMD as a python module☆143Updated 2 months ago
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆80Updated 11 months ago
- APBS - software for biomolecular electrostatics and solvation☆129Updated 5 years ago
- A primer on statistical mechanics for biochemists☆47Updated 2 years ago
- A hierarchical, component based molecule builder☆197Updated last week
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆267Updated last month
- Collective variables library for molecular simulation and analysis programs☆231Updated this week
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago