Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
-
Updated
Aug 18, 2024 - Python
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.
TISIGNER: Unleash the power of synthetic biology
Pytherm: An open-source scientific tool for thermodynamic modeling
AqSolDB: A curated aqueous solubility dataset contains 9.982 unique compounds.
A machine learning pipeline for the prediction of aqueous solubility of small chemical compounds is proposed. Pairs of SMILES chemical structures and experimental values of the solubility are used to learn a model. A Flask application reads the SMILES chemical structure of a new compound and predicts the solubility missing value in logS units.
Molecule water solubility prediction using DeepChem.
Machine learning model to predict aqueous solubility of organic compounds
Solubility and concentration database of common chemical substances.
Part of my work realized during the years as a PhD student. I was in the team MEMO of the CIRIMAT lab in Toulouse. I study via a multi-scale approach the influence influence of H, C, N impurities and point defects on the solubility and diffusion of the oxygen in the nickel (fcc phase). My works was under the supervision of Damien Connétable and …
MEng research project, assessing the performance of various co-solvent solubility models. MATLAB tool to run solubility predictions/import data and perform analysis on results.
Hansen Solubility Parameters in Python.
Repositório de desenvolvimento do HSPmol
Calculate oxygen solubility in water at any temperature between 0°C - 50°C based on published empirical model (Hitchman, Measurement of Dissolved Oxygen, 1978), and tabulated vapour pressures of water.
Models in the paper: https://pubs.acs.org/doi/full/10.1021/acssuschemeng.2c05199
Curated solubility data from the Spring 2022/2204 CIS Classes
Add a description, image, and links to the solubility topic page so that developers can more easily learn about it.
To associate your repository with the solubility topic, visit your repo's landing page and select "manage topics."