khinsen / MMTKLinks
The Molecular Modelling Toolkit
☆52Updated 3 months ago
Alternatives and similar repositories for MMTK
Users that are interested in MMTK are comparing it to the libraries listed below
Sorting:
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆55Updated this week
- Flexible storage of chemical topology for molecular simulation☆62Updated this week
- 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…☆53Updated last year
- Enable cheminformatics and quantum chemistry☆75Updated last year
- A Fast Chemical Graph Generator☆82Updated 2 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆74Updated this week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆99Updated last year
- Chemoinformatics toolkit with support for inorganic molecules☆41Updated 10 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆40Updated 11 months ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated last year
- Generate supporting information documents for your computational chemistry manuscripts - Documentation: https://esigen.readthedocs.io☆21Updated 6 years ago
- psi4+RDKit☆101Updated 2 months ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated this week
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- ☆60Updated last week
- Δ-QML for medicinal chemistry☆102Updated 2 months ago
- Physical validation of molecular simulations☆56Updated last week
- ☆84Updated 10 months ago
- MolCalc is a web interface that allows anyone to build molecules and calculate molecular properties online☆88Updated 2 years ago
- A cross-platform application for visualization of molecular databases.☆33Updated 2 years ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆43Updated 3 years ago
- Dihedral scanner with wavefront propagation☆34Updated 2 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆36Updated 3 weeks ago
- A package for atom-typing as well as applying and disseminating forcefields☆130Updated this week
- High level API for using machine learning models in OpenMM simulations☆114Updated last week
- Quick Reaction Coordinate using Python☆39Updated last year
- Poltype 2: Automated Parameterization for AMOEBA☆45Updated last week
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- Copernicus☆17Updated 7 years ago