A primer on software development best practices for computational chemistry
☆277Dec 5, 2022Updated 3 years ago
Alternatives and similar repositories for software-development
Users that are interested in software-development are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆461Dec 15, 2025Updated 8 months ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆203Jul 6, 2023Updated 3 years ago
- LOOS: a lightweight object-oriented structure analysis library☆131Jul 9, 2026Updated last month
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆410Aug 18, 2026Updated last week
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆315Feb 12, 2026Updated 6 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Python bindings for TNG file format☆13Oct 14, 2025Updated 10 months ago
- Lab policies, training, style guides, etc.☆35Jul 25, 2026Updated last month
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆339Updated this week
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆47Sep 29, 2021Updated 4 years ago
- Library for reading and writing chemistry files☆203Jun 19, 2026Updated 2 months ago
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆84Sep 5, 2024Updated last year
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆119Dec 29, 2018Updated 7 years ago
- core data models of the Open Free Energy ecosystem☆44Updated this week
- An open source Python framework for transition interface and path sampling calculations.☆118Jun 6, 2026Updated 2 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Parameter/topology editor and molecular simulator☆453Jul 1, 2026Updated last month
- An open library for the analysis of molecular dynamics trajectories☆729Aug 19, 2026Updated last week
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆31Feb 18, 2026Updated 6 months ago
- How to analyze molecular dynamics data with PyEMMA☆88May 29, 2019Updated 7 years ago
- A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.☆344Jan 25, 2026Updated 7 months ago
- Experiments with expanded ensembles to explore chemical space☆203Oct 28, 2025Updated 10 months ago
- OpenMM is a toolkit for molecular simulation using high performance GPU code.☆1,961Updated this week
- WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis☆218Updated this week
- An open set of tools for automating tasks relating to small molecules☆69Oct 27, 2021Updated 4 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆34Jul 31, 2026Updated 3 weeks ago
- persistent, pythonic trees for heterogeneous data☆33May 20, 2022Updated 4 years ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆36Updated this week
- Sire Molecular Simulations Framework☆98Jul 17, 2023Updated 3 years ago
- 🚂 Python API for Emma's Markov Model Algorithms 🚂☆340Sep 11, 2023Updated 2 years ago
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆199Aug 18, 2026Updated last week
- the simple alchemistry library☆245Jun 1, 2026Updated 2 months ago
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆140May 24, 2024Updated 2 years ago
- OpenMM testbed for constant-pH methodologies.☆26Sep 20, 2021Updated 4 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- MD trajectory server☆39Jul 6, 2023Updated 3 years ago
- MDAnalysis is a Python library to analyze molecular dynamics simulations.☆1,638Aug 18, 2026Updated last week
- OpenMM plugin to define forces with neural networks☆31Jan 9, 2020Updated 6 years ago
- A distributed compute and database platform for quantum chemistry.☆168Aug 17, 2026Updated last week
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆97Updated this week
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆34Jun 3, 2025Updated last year
- Systematic force field optimization.☆165Jun 5, 2026Updated 2 months ago