The official repository of Uni-pKa
☆97Apr 1, 2025Updated last year
Alternatives and similar repositories for Uni-pKa
Users that are interested in Uni-pKa are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Machine Learning model for molecular micro-pKa prediction☆51Sep 28, 2024Updated last year
- The graph-convolutional neural network for pka prediction☆96Jan 11, 2024Updated 2 years ago
- Uni-FEP-Benchmarks is a benchmark dataset designed to systematically evaluate Uni-FEP.☆52Nov 3, 2025Updated 5 months ago
- ☆37Jun 4, 2024Updated last year
- Automated Adaptive Absolute alchemical Free Energy calculator☆116Feb 9, 2026Updated 2 months ago
- Serverless GPU API endpoints on Runpod - Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- ☆77Aug 3, 2023Updated 2 years ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆19Nov 9, 2022Updated 3 years ago
- fastsolv python package, website, and paper code☆45Aug 27, 2025Updated 7 months ago
- Open-source protein-based pharmacophore modeling software☆37Feb 15, 2025Updated last year
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆20Mar 25, 2023Updated 3 years ago
- Grid Generation☆11Mar 7, 2024Updated 2 years ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated 9 months ago
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago
- ☆22Apr 7, 2023Updated 3 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Extended conductor-like polarizable continuum solvation model☆24Mar 13, 2025Updated last year
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆72Jan 8, 2023Updated 3 years ago
- ☆105Feb 15, 2024Updated 2 years ago
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated last year
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆141Nov 10, 2025Updated 5 months ago
- Lightweight induced fit docking☆22May 22, 2023Updated 2 years ago
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆192Mar 21, 2026Updated 3 weeks ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆114Aug 13, 2025Updated 8 months ago
- JIT-compiled GPU kernels for quantum chemistry☆32Jan 30, 2026Updated 2 months ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Optimize classical force field parameters against reference data☆11Apr 12, 2026Updated last week
- BitBIRCH clustering algorithm☆127Oct 21, 2025Updated 5 months ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆115Dec 5, 2025Updated 4 months ago
- ☆11Jan 21, 2019Updated 7 years ago
- This repository includes pKa data obtained from measurements in aqueous solutions, digitized and curated from reference books published b…☆87Mar 19, 2026Updated last month
- A distance distribution-based visualization method for atomic pair energy and precise prediction of absolute binding free energy.☆17Feb 4, 2025Updated last year
- Plausibility checks for generated molecule poses.☆370Mar 7, 2026Updated last month
- Calculation of interatomic interactions in molecular structures☆126Sep 3, 2024Updated last year
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆47Apr 10, 2026Updated last week
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Python for chemoinformatics☆52Apr 21, 2019Updated 6 years ago
- App for serotonergic targets☆12Jan 8, 2026Updated 3 months ago
- A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, an…☆247Updated this week
- Python-based GUI to collect Feedback of Chemist in Molecules☆54Oct 15, 2024Updated last year
- Mordred port in cpp☆54Feb 27, 2025Updated last year
- 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 last month
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆76Mar 27, 2025Updated last year