TinkerTools / tinker-ffe
Tinker-FFE: Molecular Engineering GUI for Tinker
☆10Updated last month
Alternatives and similar repositories for tinker-ffe:
Users that are interested in tinker-ffe are comparing it to the libraries listed below
- Python input file generators for Avogadro 2☆13Updated 3 months ago
- Tinker9: Next Generation of Tinker with GPU Support☆51Updated last year
- Python package for generating Markov state models☆18Updated 2 years ago
- JupyterLab extension for py3Dmol☆20Updated 3 years ago
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…☆28Updated last week
- ⚙️🐺 Robotic chemistry made easy☆31Updated 2 years ago
- Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.☆15Updated 3 years ago
- Statistical Mechanics for Chemistry and Biology☆12Updated last week
- molecule design for fluorescence☆12Updated 3 years ago
- This repository is the used for teaching the Physical Chemistry Practicum about Molecular Dynamics (MD) simulations for pharmacy and biol…☆11Updated 4 years ago
- A deep learning framework for predicting chemical synthesis☆23Updated 8 months ago
- ☆19Updated 4 years ago
- Common molecule fragments for visualization in Avogadro☆17Updated 3 months ago
- Modern and fast molecular analysis and modeling library for C++ and Python☆36Updated last week
- Mapping from Coarse Grain Models to Atomistic (and Back)☆15Updated last year
- CH485 - Artificial Intelligence and Chemistry☆14Updated 5 years ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆11Updated 5 years ago
- Graph Inference on MoLEcular Topology☆26Updated 2 years ago
- GNN models and Datasets for Halogen BDEs☆8Updated last year
- Querying databases, Organizing and Plotting Data: Query Pymatgen for properties like Young's modulus and melting temperature Organize dat…☆14Updated 3 years ago
- ☆12Updated 10 years ago
- An engine for electrostatic ML embedding for multiscale modelling.☆16Updated last month
- A package for plotting and manipulating 1D spectra☆11Updated 8 months ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆37Updated 2 weeks ago
- ☆25Updated 2 years ago
- MoleView: A Fast and lightweight plug-in for 3D molecular visualization☆30Updated 2 months ago
- Quantum Chemistry is awesome. Throw your textbook in the garbage, light the garbage can on fire, and blend the ashes into your cold brew …☆19Updated 2 years ago
- ☆14Updated 6 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year