lukasturcani / stkLinks
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
☆270Updated 2 months ago
Alternatives and similar repositories for stk
Users that are interested in stk are comparing it to the libraries listed below
Sorting:
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆360Updated this week
- molSimplify code☆195Updated last month
- An interactive structure/property explorer for materials and molecules☆158Updated this week
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆294Updated last month
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆270Updated last month
- Converts an xyz file to an RDKit mol object☆277Updated 8 months ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆187Updated 2 years ago
- the simple alchemistry library☆220Updated last month
- Force fields produced by the Open Force Field Initiative☆159Updated last week
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆322Updated 3 weeks ago
- ANI-1 neural net potential with python interface (ASE)☆224Updated last year
- ChemML is a machine learning and informatics program suite for the chemical and materials sciences.☆169Updated last month
- Experiments with expanded ensembles to explore chemical space☆193Updated 8 months ago
- Tinker: Software Tools for Molecular Design☆148Updated this week
- WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis☆204Updated this week
- HTMD: Programming Environment for Molecular Discovery☆268Updated 3 months ago
- A Python package for calculating molecular features☆180Updated this week
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆246Updated 3 months ago
- automated reaction profile generation☆187Updated last month
- add-on to plotly which show molecule images on mouseover!☆256Updated last year
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆115Updated 6 years ago
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆436Updated last month
- Collective variables library for molecular simulation and analysis programs☆231Updated last week
- Experimental and calculated small molecule hydration free energies☆124Updated 2 years ago
- Conversion tool for molecular simulations☆213Updated last year
- A data set of 20 million calculated off-equilibrium conformations for organic molecules☆99Updated 3 years ago
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆167Updated 3 weeks ago
- A hierarchical, component based molecule builder☆199Updated last week
- MoleculeKit: Your favorite molecule manipulation kit☆227Updated last month
- OpenMM plugin to define forces with neural networks☆206Updated 7 months ago