lukasturcani / stk-visLinks
A cross-platform application for visualization of molecular databases.
☆33Updated 2 years ago
Alternatives and similar repositories for stk-vis
Users that are interested in stk-vis are comparing it to the libraries listed below
Sorting:
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆36Updated 3 weeks ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated this week
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated 8 months ago
- Physical validation of molecular simulations☆56Updated last 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
- Fragment molecules for quantum mechanics torsion scans☆45Updated last week
- Δ-QML for medicinal chemistry☆102Updated 2 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆99Updated last year
- ☆50Updated 10 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆55Updated this week
- A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian spac…☆14Updated 2 years ago
- ☆31Updated 11 months ago
- Quick Reaction Coordinate using Python☆39Updated last year
- OpenMM plugin to interface with PLUMED☆67Updated 4 months ago
- A package for all physics based/related models☆52Updated 10 months ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆77Updated this week
- tmQM dataset files☆53Updated 4 months ago
- Enable cheminformatics and quantum chemistry☆75Updated last year
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆74Updated this week
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆63Updated 2 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- AIMNet-NSE model☆43Updated last year
- Flexible storage of chemical topology for molecular simulation☆62Updated this week
- Poltype 2: Automated Parameterization for AMOEBA☆45Updated last week
- ☆73Updated last month
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago