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
Sorting:
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Feb 15, 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…☆29Oct 24, 2025Updated 4 months ago
- ☆22May 5, 2023Updated 2 years ago
- Prediction of pKa from chemical structure using machine learning approaches，molecular similarity and so on☆24Jun 17, 2024Updated last year
- Implementation of the UNIFAC model☆10Sep 29, 2020Updated 5 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆26Sep 23, 2025Updated 5 months ago
- A parallel molecular docking program based on AutoDock Vina☆19Sep 29, 2025Updated 5 months ago
- Easy determine UNIFAC Groups☆13Oct 13, 2025Updated 4 months ago
- Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.☆13Oct 4, 2021Updated 4 years ago
- A deep learning solvation model☆13Aug 24, 2021Updated 4 years ago
- Open-source implementation of PC-SAFT equation of state☆12Oct 20, 2022Updated 3 years ago
- Source code for predictive techniques provided in the UManSysProp facility.☆12May 15, 2024Updated last year
- ☆102Dec 10, 2025Updated 2 months ago
- ☆14Oct 16, 2022Updated 3 years ago
- ☆13Jul 13, 2019Updated 6 years ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆31Sep 16, 2021Updated 4 years ago
- A lightweight visualization tool for molecules and their properties☆15Sep 19, 2017Updated 8 years ago
- DESPASITO: Determining Equilibrium State and Parametrization Application for SAFT, Intended for Thermodynamic Output☆20Feb 6, 2025Updated last year
- ABC of chemoinformatics☆20Aug 3, 2018Updated 7 years ago
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆20Nov 22, 2016Updated 9 years ago
- Thermodynamic Equations of State, Fortran library with both automatic and anallytical derivation capabilities☆34Updated this week
- Modeling Tanimoto distributions for RDKit☆18Feb 28, 2020Updated 6 years ago
- Functions implementing the PC-SAFT equation of state, including association, electrolyte and dipole terms☆55Sep 3, 2024Updated last year
- QBMG: Quasi-Biogenic Molecule Generator with Deep Recurrent Network☆19Jan 18, 2019Updated 7 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆67Feb 1, 2024Updated 2 years ago
- Gromacs molecular dynamics simulation analysis scripts☆10Apr 5, 2022Updated 3 years ago
- OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.☆12Feb 20, 2026Updated 2 weeks ago
- EntropyScaling.jl provides methods for modeling transport properties (viscosity, thermal conductivity, diffusion coefficients) based on …☆16Feb 13, 2026Updated 3 weeks ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Nov 11, 2024Updated last year
- A Code for Evaluating the IAPWS-95 Equation-of-State Model for Water☆11Jul 30, 2020Updated 5 years ago
- Non Metric Space ( Approximate ) Library in R☆12Feb 2, 2023Updated 3 years ago
- ☆11Oct 23, 2025Updated 4 months ago
- Calculates the vapor-liquid equilibria (pressure versus temperature) phase envelope using Michelsen's continuation method.☆11Nov 12, 2022Updated 3 years ago
- Solv@TUM - The Solvation Free Energy Database☆13Mar 31, 2024Updated last year
- ☆12Nov 28, 2025Updated 3 months ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- ☆12Jul 3, 2021Updated 4 years ago
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- The Databionic swarm is an unsupervised machine learning method for cluster analysis and the visualization of structures of high-dimensio…☆12May 15, 2024Updated last year