lukasturcani / stk-vis
A cross-platform application for visualization of molecular databases.
☆33Updated last year
Related projects ⓘ
Alternatives and complementary repositories for stk-vis
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆61Updated this week
- utilities for calculating bond dissociation energies☆33Updated 2 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…☆51Updated 6 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆50Updated 2 weeks ago
- ☆44Updated 2 months ago
- Quick Reaction Coordinate using Python☆36Updated 5 months ago
- ☆10Updated 4 years ago
- OpenMM plugin to interface with PLUMED☆59Updated last week
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆43Updated 3 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆95Updated 4 months ago
- Enable cheminformatics and quantum chemistry☆72Updated 10 months ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- tmQM dataset files☆46Updated 3 months ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated last year
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆55Updated last week
- Thermal and photochemical reaction path optimization and discovery☆57Updated 6 months ago
- A package for all physics based/related models☆42Updated 2 months ago
- fast functionalisation of molecules☆36Updated 3 years ago
- A comprehensive toolkit for predicting free energies☆49Updated last week
- ☆64Updated 10 months ago
- Python library for adaptive QM/MM methods☆26Updated 4 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆61Updated this week
- Best practice document for alchemical free energy calculations going to livecoms journal☆63Updated last month
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆60Updated last year
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆28Updated 2 years ago
- Δ-QML for medicinal chemistry☆96Updated last year
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆45Updated this week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆48Updated this week
- AutoTST: A framework to perform automated transition state theory calculations☆33Updated 3 months ago
- 📐 Symmetry-corrected RMSD in Python☆85Updated last week