An open set of tools for automating tasks relating to small molecules
☆69Oct 27, 2021Updated 4 years ago
Alternatives and similar repositories for openmoltools
Users that are interested in openmoltools are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Sire Molecular Simulations Framework☆97Jul 17, 2023Updated 2 years ago
- Automatic detection of equilibrated regions of molecular simulations☆18Dec 24, 2016Updated 9 years ago
- For discussing and aggregating data for force field development☆15Oct 19, 2016Updated 9 years ago
- A library to perform targeted free energy perturbation with normalizing flows.☆11Sep 1, 2025Updated 10 months ago
- Alchemical mutation scoring map☆42Apr 7, 2022Updated 4 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- ☆13Sep 19, 2022Updated 3 years ago
- ☆44Feb 15, 2022Updated 4 years ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆31Feb 18, 2026Updated 4 months ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆34Nov 12, 2025Updated 7 months ago
- A collection of molecular modelling tools for UCSF Chimera☆18Mar 26, 2019Updated 7 years ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆331Jan 7, 2026Updated 5 months ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆202Jul 6, 2023Updated 3 years ago
- Python script that creates 2D protein-ligand interaction images☆13Apr 23, 2018Updated 8 years ago
- Lab policies, training, style guides, etc.☆35May 22, 2026Updated last month
- 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.
- Experiments with expanded ensembles to explore chemical space☆202Oct 28, 2025Updated 8 months ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Mar 18, 2019Updated 7 years ago
- Datasets for open forcefield parameterization and development☆11Sep 22, 2019Updated 6 years ago
- Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by…☆165Mar 11, 2025Updated last year
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆59Jun 22, 2026Updated 2 weeks ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆395Jun 30, 2026Updated last week
- ☆11Mar 28, 2026Updated 3 months ago
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆459Dec 15, 2025Updated 6 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Apr 7, 2022Updated 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.
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆47May 3, 2021Updated 5 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆510Jun 21, 2026Updated 2 weeks ago
- Containerised components for cheminformatics and computational chemistry☆36May 23, 2023Updated 3 years ago
- Re-scoring a set of docked ligands with off-the-shelf algorithms to assess utility in virtual screening☆11Oct 13, 2021Updated 4 years ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆34Oct 15, 2020Updated 5 years ago
- NAMD's psfgen + Python improvements☆16Sep 1, 2024Updated last year
- A primer on software development best practices for computational chemistry☆276Dec 5, 2022Updated 3 years ago
- HTMD: Programming Environment for Molecular Discovery☆274Updated this week
- Tools for ThermoML parsing☆21Sep 20, 2021Updated 4 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Quickstart Python tutorials helping molecular dynamics practitioners get up to speed with OpenMM☆52Aug 26, 2017Updated 8 years ago
- A tool for setting up free energy simulations.☆37Oct 20, 2022Updated 3 years ago
- Simple protein-ligand complex simulation with OpenMM☆96Sep 6, 2023Updated 2 years ago
- ☆16Dec 24, 2016Updated 9 years ago
- Software for automated processing of alchemical free energy calculations☆12Nov 7, 2022Updated 3 years ago
- An open library for the analysis of molecular dynamics trajectories☆724Jun 22, 2026Updated 2 weeks ago
- Code and resources for the EPSRC BioSimSpace project.☆78Sep 1, 2025Updated 10 months ago