msmbuilder / msmexplorerLinks
Data visualizations for biomolecular dynamics
☆17Updated 6 years ago
Alternatives and similar repositories for msmexplorer
Users that are interested in msmexplorer are comparing it to the libraries listed below
Sorting:
- Automated omics-scale protein modeling and simulation setup.☆53Updated 4 years ago
- Constant pH simulation with OpenMM☆13Updated 6 months ago
- An open set of tools for automating tasks relating to small molecules☆68Updated 3 years ago
- HDXer is a package to compute Hydrogen-Deuterium exchange data from biomolecular simulations, compare to experiment, and perform ensemble…☆19Updated 2 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- pKa estimates for proteins using an ensemble approach☆29Updated 2 months ago
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆65Updated 5 years ago
- JupyterLab extension for py3Dmol☆22Updated 3 years ago
- MD trajectory server☆34Updated 2 years ago
- Analyze correlated motions in MD trajectories with only a few lines of Python.☆32Updated 7 years ago
- Use UCSF Chimera Python API in a standard interpreter☆59Updated 6 years ago
- Tools for creating, analyzing and visualizing Conformation Space Networks☆16Updated 3 years ago
- Chemical perception tree automated exploration tool.☆19Updated 7 years ago
- RDKit Tools for the IPython Notebook☆46Updated 6 years ago
- ☆11Updated 3 years ago
- CheTo - Chemical Topic Modeling☆32Updated 4 years ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆54Updated last year
- psi4+RDKit☆102Updated 4 months ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- Code and resources for the EPSRC BioSimSpace project.☆78Updated 3 weeks ago
- An application for configuring and running simulations with OpenMM☆73Updated last week
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Winter is coming...☆12Updated 6 years ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- Containerised components for cheminformatics and computational chemistry☆36Updated 2 years ago
- maestro file parser☆26Updated 2 months ago
- A comprehensive toolkit for predicting free energies☆56Updated 8 months ago
- MMTSB Tool Set☆32Updated last month
- A Fast Chemical Graph Generator☆85Updated 2 years ago