Advanced toolkit for binding free energy calculations
☆36Sep 2, 2025Updated 8 months ago
Alternatives and similar repositories for pAPRika
Users that are interested in pAPRika are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- An automated framework for generating optimized partial charges for molecules☆40Apr 27, 2026Updated 3 weeks ago
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆12Feb 7, 2025Updated last year
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆59May 4, 2026Updated 2 weeks ago
- Probabilistic Inference for NOvel Therapeutics☆15Feb 5, 2022Updated 4 years ago
- ☆22Aug 30, 2022Updated 3 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.
- A scoring function model based on 3D convolutional neural network for protein-ligand binding affinity prediction.☆17Oct 8, 2021Updated 4 years ago
- Models trained on the SPICE dataset☆10Sep 23, 2022Updated 3 years ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆222Mar 4, 2026Updated 2 months ago
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11May 12, 2026Updated last week
- SIMD instructions for faster distance calculations.☆25Apr 7, 2026Updated last month
- Q6 Repository -- EVB, FEP and LIE simulator.☆35Nov 7, 2023Updated 2 years ago
- Calculate position-dependent diffusivity functions from trajectory data (usually from molecular dynamics). The approach is described in h…☆11Mar 25, 2025Updated last year
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆19Updated this week
- ☆17Jan 10, 2024Updated 2 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Automated tools for submitting molecules to QCFractal☆26Updated this week
- The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.☆12Mar 31, 2026Updated last month
- A ready-to-use energy diagram drawing program☆13Nov 23, 2023Updated 2 years ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆161Updated this week
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆45Oct 2, 2025Updated 7 months ago
- Conversion tool for molecular simulations☆226Jan 22, 2026Updated 3 months ago
- Package to perform minimum-distance distribution analyses of complex solute-solvent interactions☆24Updated this week
- Software for automated processing of alchemical free energy calculations☆12Nov 7, 2022Updated 3 years ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Mar 18, 2019Updated 7 years ago
- 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.
- Systematic force field optimization.☆163Apr 22, 2026Updated 3 weeks ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46May 3, 2021Updated 5 years ago
- ☆46Feb 17, 2026Updated 3 months ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆392Updated this week
- Interactive plotting of data annotated with molecule structures.☆12Nov 30, 2023Updated 2 years ago
- A conda-smithy repository for ambertools.☆11Apr 23, 2026Updated 3 weeks ago
- ☆23May 8, 2026Updated last week
- ☆17May 11, 2026Updated last week
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆14Apr 19, 2021Updated 5 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Flexible storage of chemical topology for molecular simulation☆70May 1, 2026Updated 2 weeks ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Apr 7, 2022Updated 4 years ago
- Analysis of non-covalent interactions in MD trajectories☆69Jan 3, 2025Updated last year
- Differentiate all the things!☆172Jan 9, 2026Updated 4 months ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆47Sep 29, 2021Updated 4 years ago
- JupyterLab extension for py3Dmol☆23Jan 2, 2022Updated 4 years ago
- pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆13Sep 29, 2025Updated 7 months ago