This repository includes pKa data obtained from measurements in aqueous solutions, digitized and curated from reference books published by IUPAC.
☆88Mar 19, 2026Updated last month
Alternatives and similar repositories for Dissociation-Constants
Users that are interested in Dissociation-Constants 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
- ☆14Oct 16, 2022Updated 3 years ago
- Pairwise interaction segment activity coefficients, reference implementation in Python☆19Apr 27, 2024Updated 2 years ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆74Jan 8, 2023Updated 3 years ago
- ☆77Aug 3, 2023Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- The graph-convolutional neural network for pka prediction☆99Jan 11, 2024Updated 2 years ago
- ☆103Apr 24, 2026Updated last week
- Another Molecular String Representation☆10Apr 21, 2026Updated 2 weeks ago
- ☆17Mar 14, 2025Updated last year
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Mar 29, 2022Updated 4 years ago
- A Python library designed to swiftly and effortlessly obtain the UNIFAC-like groups from molecules by their names and subsequently integr…☆31Oct 24, 2025Updated 6 months ago
- The carbfix.dat thermodynamic database for PHREEQC☆19Jul 24, 2025Updated 9 months ago
- ☆13Jul 24, 2024Updated last year
- Auto3D generates low-energy conformers from SMILES/SDF☆192Jan 22, 2026Updated 3 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- The official repository of Uni-pKa☆101Apr 1, 2025Updated last year
- Modeling transport properties of fluids (viscosity, thermal conductivity, diffusion coefficients) based on entropy scaling and the Chapma…☆16Apr 11, 2026Updated 3 weeks ago
- Vitens IPHREEQC Adaptation, allowing for more direct access to the Phreeqc calculation engine☆19Feb 23, 2026Updated 2 months ago
- tools to perform group contribution (GC) identification, given the SMILES of a compound☆21Apr 21, 2026Updated 2 weeks ago
- ☆13Jun 9, 2021Updated 4 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆12Jan 17, 2020Updated 6 years ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆81Nov 18, 2025Updated 5 months ago
- Python wrapper around KINSOL (from the sundials library)☆10Apr 28, 2026Updated last week
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Python wrapper for the NCI Chemical Identifier Resolver (CIR)☆135Mar 8, 2024Updated 2 years ago
- Fast Molecular Property Prediction with mordredcommunity☆58Dec 12, 2025Updated 4 months ago
- Simple package for fast molecular similarity searches☆169Mar 11, 2026Updated last month
- A code for calculating the standard state thermodynamic properties at a given temperature and pressure.☆32Jan 29, 2026Updated 3 months ago
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆44Sep 13, 2018Updated 7 years ago
- HANNA: Hard-constraint Neural Network for Consistent Activity Coefficient Prediction☆24Jan 21, 2026Updated 3 months ago
- The Chemical Data Processing Toolkit☆118Updated this week
- Julia interface to Thermo (github.com/CalebBell/thermo), a Python library for thermodynamics☆16Feb 27, 2026Updated 2 months ago
- Python-PhreeqC coupled code for optimization and statistical analyses of chemical parameters☆13Mar 13, 2020Updated 6 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.
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆63Apr 1, 2020Updated 6 years ago
- Fluid property diagrams☆40Apr 24, 2026Updated last week
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆63Dec 13, 2025Updated 4 months ago
- Contains relevant project files to publicly available tautomer database "Tautobase"☆23Nov 8, 2022Updated 3 years ago
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Mar 4, 2018Updated 8 years ago
- ☆40Mar 25, 2026Updated last month