Python GUI program for a quick estimation of physicochemical properties of molecules.
☆44Sep 13, 2018Updated 8 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☆24Jun 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…☆36Sep 30, 2026Updated 2 weeks ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆26Sep 23, 2025Updated last year
- Implementation of the UNIFAC model☆10Sep 29, 2020Updated 6 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- 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 4 years ago
- Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.☆15Oct 4, 2021Updated 5 years ago
- ☆110Dec 10, 2025Updated 10 months ago
- DESPASITO: Determining Equilibrium State and Parametrization Application for SAFT, Intended for Thermodynamic Output☆22Feb 6, 2025Updated last year
- Easy determine UNIFAC Groups☆14Oct 13, 2025Updated last year
- ☆25May 5, 2023Updated 3 years ago
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Application for detecting functional groups of a molecules.☆17Jul 17, 2023Updated 3 years ago
- ☆13Jul 13, 2019Updated 7 years ago
- A deep learning solvation model☆13Aug 24, 2021Updated 5 years ago
- Source code for predictive techniques provided in the UManSysProp facility.☆12May 15, 2024Updated 2 years ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆31Sep 16, 2021Updated 5 years ago
- Solv@TUM - The Solvation Free Energy Database☆15Mar 31, 2024Updated 2 years ago
- Thermodynamic Equations of State, Fortran library with both automatic and anallytical derivation capabilities☆38Oct 7, 2026Updated last week
- A parallel molecular docking program based on AutoDock Vina☆19Sep 29, 2025Updated last year
- Sequence-based protein solubility predictor☆11Apr 1, 2020Updated 6 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- This repository includes pKa data obtained from measurements in aqueous solutions, digitized and curated from reference books published b…☆99Sep 21, 2026Updated 3 weeks ago
- A simple molecule fragmentation method.☆43Oct 20, 2023Updated 2 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆68Aug 2, 2026Updated 2 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☆57Sep 3, 2024Updated 2 years ago
- 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 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
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Simple RDKit molecule editor GUI using PySide☆181May 3, 2026Updated 5 months ago
- Python version of the amazing Reaction Mechanism Generator (RMG).☆538Updated this week
- A lightweight visualization tool for molecules and their properties☆16Sep 19, 2017Updated 9 years ago
- Clapeyron provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-paramete…☆296Updated this week
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆20Nov 22, 2016Updated 9 years ago
- ☆47Dec 10, 2025Updated 10 months ago
- ☆123Sep 29, 2026Updated 2 weeks ago