Fragment molecules for quantum mechanics torsion scans
☆49Oct 6, 2026Updated 3 weeks ago
Alternatives and similar repositories for openff-fragmenter
Users that are interested in openff-fragmenter are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Generate canonical molecule identifiers for quantum chemistry database☆23May 17, 2021Updated 5 years ago
- Optimize classical force field parameters against reference data☆12Updated this week
- Differentiably evaluate energies using SMIRNOFF force fields☆20Updated this week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆86Oct 16, 2026Updated 2 weeks ago
- A distributed compute and database platform for quantum chemistry.☆169Updated this week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 3 years ago
- ☆20Jan 31, 2021Updated 5 years ago
- Interactive plotting of data annotated with molecule structures.☆12Nov 30, 2023Updated 2 years ago
- A comprehensive toolkit for predicting free energies☆62Jan 10, 2025Updated last year
- Systematic force field optimization.☆167Sep 25, 2026Updated last month
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆417Updated this week
- Repository for Chemical Perception Sampling Tools☆24Aug 13, 2024Updated 2 years ago
- Quantum chemistry program executor and IO standardizer (QCSchema).☆211Oct 16, 2026Updated 2 weeks ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆61Updated this week
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Data generation and submission scripts for the QCArchive ecosystem.☆36Oct 22, 2026Updated last week
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆14Apr 19, 2021Updated 5 years ago
- Dihedral scanner with wavefront propagation☆38May 3, 2025Updated last year
- Package for consistent reporting of relative free energy results☆43Oct 23, 2026Updated last week
- ☆37Mar 31, 2023Updated 3 years ago
- Tautomer ratios in solution☆28Sep 20, 2021Updated 5 years ago
- Fast computation of a gaussian and its derivative on a grid.☆32May 20, 2026Updated 5 months ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆97Updated this week
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Feb 15, 2022Updated 4 years 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.
- An automated framework for generating optimized partial charges for molecules☆40Updated this week
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆203Oct 21, 2026Updated last week
- Converts an xyz file to an RDKit mol object☆308Jan 22, 2025Updated last year
- Endstate corrections from MM to QML potential☆15Feb 28, 2024Updated 2 years ago
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Updated this week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆109Jul 5, 2024Updated 2 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 3 years ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆26Jul 17, 2026Updated 3 months ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Sep 20, 2021Updated 5 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- A common units module for the OpenFF software stack☆10Updated this week
- MoleculeKit: Your favorite molecule manipulation kit☆250Updated this week
- Molecular Property Prediction using GP with a SOAP kernel☆22Nov 16, 2020Updated 5 years ago
- ☆63Jul 10, 2025Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆48Jan 27, 2022Updated 4 years ago
- A Schema for Quantum Chemistry☆106Sep 16, 2026Updated last month
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆23Nov 3, 2022Updated 4 years ago