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.

Machine learning model to predict aqueous solubility of organic compounds

Hansen Solubility Parameters in Python.

Molecule water solubility prediction using DeepChem.

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.

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.

Repositório de desenvolvimento do HSPmol

This Python program constructs a ternary phase diagram of the water-acetone-1-butanol system with the help of the "python-ternary" module by Marcharper. Experimentally-obtained volume fractions of each liquid component are provided as the source data. This was created as part of Experiment #5 of CHEM 171.41 LAB (Physical Chemistry 1 LAB).

Models in the paper: https://pubs.acs.org/doi/full/10.1021/acssuschemeng.2c05199

Curated solubility data from the Spring 2022/2204 CIS Classes