Python GUI program for a quick estimation of physicochemical properties of molecules.
☆44Sep 13, 2018Updated 7 years ago
Alternatives and similar repositories for JRgui
Users that are interested in JRgui are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Feb 15, 2022Updated 4 years ago
- Prediction of pKa from chemical structure using machine learning approaches，molecular similarity and so on☆25Jun 17, 2024Updated 2 years ago
- A Python library designed to swiftly and effortlessly obtain the UNIFAC-like groups from molecules by their names and subsequently integr…☆35Jul 1, 2026Updated 3 weeks ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆26Sep 23, 2025Updated 10 months ago
- Implementation of the UNIFAC model☆10Sep 29, 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.
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- Open-source implementation of PC-SAFT equation of state☆13Oct 20, 2022Updated 3 years ago
- ☆14Oct 16, 2022Updated 3 years ago
- Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.☆14Oct 4, 2021Updated 4 years ago
- ☆108Dec 10, 2025Updated 7 months ago
- DESPASITO: Determining Equilibrium State and Parametrization Application for SAFT, Intended for Thermodynamic Output☆22Feb 6, 2025Updated last year
- Easy determine UNIFAC Groups☆13Oct 13, 2025Updated 9 months ago
- ☆23May 5, 2023Updated 3 years ago
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 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.
- Application for detecting functional groups of a molecules.☆17Jul 17, 2023Updated 3 years ago
- ☆13Jul 13, 2019Updated 7 years ago
- Source code for predictive techniques provided in the UManSysProp facility.☆12May 15, 2024Updated 2 years ago
- A deep learning solvation model☆13Aug 24, 2021Updated 4 years ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆31Sep 16, 2021Updated 4 years ago
- Solv@TUM - The Solvation Free Energy Database☆14Mar 31, 2024Updated 2 years ago
- Thermodynamic Equations of State, Fortran library with both automatic and anallytical derivation capabilities☆38Updated this week
- A parallel molecular docking program based on AutoDock Vina☆19Sep 29, 2025Updated 10 months ago
- Sequence-based protein solubility predictor☆11Apr 1, 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.
- This repository includes pKa data obtained from measurements in aqueous solutions, digitized and curated from reference books published b…☆94Updated this week
- A simple molecule fragmentation method.☆42Oct 20, 2023Updated 2 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆68Mar 29, 2026Updated 4 months ago
- ☆12Jul 3, 2021Updated 5 years ago
- A web based application predicts water solubility of any given chemical compound known or unknown☆14Jul 4, 2021Updated 5 years ago
- Functions implementing the PC-SAFT equation of state, including association, electrolyte and dipole terms☆56Sep 3, 2024Updated last year
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Nov 11, 2024Updated last year
- ☆31Jun 29, 2018Updated 8 years ago
- A lightweight visualization tool for molecules and their properties☆15Sep 19, 2017Updated 8 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Python version of the amazing Reaction Mechanism Generator (RMG).☆528Updated this week
- Simple RDKit molecule editor GUI using PySide☆179May 3, 2026Updated 2 months ago
- A repository with a python implementation of Orthogonal Collocation by Villadsen and Stewart (1967) for solving second order boundary val…☆13Feb 25, 2023Updated 3 years ago
- Clapeyron provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-paramete…☆286Updated this week
- ☆45Dec 10, 2025Updated 7 months ago
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆20Nov 22, 2016Updated 9 years ago
- ☆114Apr 24, 2026Updated 3 months ago