The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.
☆12Mar 31, 2026Updated 3 months ago
Alternatives and similar repositories for peleffy
Users that are interested in peleffy are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Wrap up Platform to launch all PELE features. [AdaptivePELE, MSM, LigandGrowing, Glide Rescoring]☆11May 9, 2026Updated last month
- RESP with inter- and intra-molecular constraints in Psi4.☆32May 26, 2023Updated 3 years ago
- Probabilistic Inference for NOvel Therapeutics☆15Feb 5, 2022Updated 4 years ago
- ☆21Feb 17, 2025Updated last year
- FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …☆38Aug 6, 2021Updated 4 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.
- Automated tools for submitting molecules to QCFractal☆26Jun 25, 2026Updated last week
- Standalone charge assignment from Espaloma framework.☆47Oct 10, 2025Updated 8 months ago
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆14Apr 19, 2021Updated 5 years ago
- Data generation and submission scripts for the QCArchive ecosystem.☆36Jun 16, 2026Updated 2 weeks ago
- Flexible storage of chemical topology for molecular simulation☆69Updated this week
- Models trained on the SPICE dataset☆10Sep 23, 2022Updated 3 years ago
- ☆23May 8, 2026Updated last month
- Absolute solvation free energy calculations with OpenFF and OpenMM☆34Dec 1, 2024Updated last year
- Fast continuum solvation based on domain decomposition☆30May 20, 2026Updated last month
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- ☆16May 11, 2016Updated 10 years ago
- Interactive plotting of data annotated with molecule structures.☆12Nov 30, 2023Updated 2 years ago
- A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian spac…☆15Jun 19, 2023Updated 3 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- Dihedral scanner with wavefront propagation☆37May 3, 2025Updated last year
- High Information Mapper (HiMap), successor of the Lead Optimization Mapper (LOMAP)☆16May 3, 2023Updated 3 years ago
- An automated framework for generating optimized partial charges for molecules☆39Jun 19, 2026Updated 2 weeks ago
- Advanced toolkit for binding free energy calculations☆36Sep 2, 2025Updated 10 months ago
- An open-source, online textbook introducing Python programming to chemistry students☆27Dec 7, 2020Updated 5 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Convenience functions for VMD-TCL scripting☆14Apr 3, 2026Updated 3 months ago
- Force fields produced by the Open Force Field Initiative☆187Jun 19, 2026Updated 2 weeks ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆23Jun 30, 2025Updated last year
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆68Jun 25, 2026Updated last week
- Integrating R and the CDK☆45Nov 30, 2025Updated 7 months ago
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆32Apr 26, 2023Updated 3 years ago
- The OpenMM Cookbook and Tutorials☆58Apr 28, 2026Updated 2 months ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆31Feb 18, 2026Updated 4 months ago
- AdaptivePELE is a Python package aimed at enhancing the sampling of molecular simulations☆16Oct 10, 2023Updated 2 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Semiautomated layout of RNA tertiary structure diagrams☆16Feb 26, 2025Updated last year
- ☆28Jan 9, 2024Updated 2 years ago
- molekel☆10Nov 22, 2025Updated 7 months ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Feb 4, 2026Updated 5 months ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆395Updated this week
- A comprehensive toolkit for predicting free energies☆61Jan 10, 2025Updated last year
- ☆13Nov 26, 2024Updated last year