lukasturcani / stk
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
☆254Updated 4 months ago
Alternatives and similar repositories for stk:
Users that are interested in stk are comparing it to the libraries listed below
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆264Updated last month
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆335Updated this week
- molSimplify code☆183Updated this week
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆284Updated 2 weeks ago
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆247Updated this week
- ChemML is a machine learning and informatics program suite for the chemical and materials sciences.☆163Updated 2 months ago
- the simple alchemistry library☆209Updated 3 months ago
- ANI-1 neural net potential with python interface (ASE)☆221Updated last year
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆183Updated last year
- Collective variables library for molecular simulation and analysis programs☆218Updated this week
- HTMD: Programming Environment for Molecular Discovery☆265Updated 2 months ago
- Experiments with expanded ensembles to explore chemical space☆190Updated last month
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆229Updated 4 months ago
- Converts an xyz file to an RDKit mol object☆262Updated 2 months ago
- MoleculeKit: Your favorite molecule manipulation kit☆214Updated this week
- A Python package for calculating molecular features☆169Updated 2 months ago
- Tinker: Software Tools for Molecular Design☆138Updated 3 weeks ago
- Force fields produced by the Open Force Field Initiative☆148Updated 3 weeks ago
- Conversion tool for molecular simulations☆194Updated 9 months ago
- Molecule Validation and Standardization☆170Updated 4 years ago
- OpenMM plugin to define forces with neural networks☆193Updated last month
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆416Updated 6 months ago
- add-on to plotly which show molecule images on mouseover!☆250Updated 11 months ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆287Updated last year
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆138Updated this week
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆225Updated last month
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆125Updated 10 months ago
- Interactive molecule viewer for 2D structures☆218Updated last year
- An interactive structure/property explorer for materials and molecules☆139Updated this week
- Interaction Fingerprints for protein-ligand complexes and more☆396Updated last week