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.

AqSolDB: A curated aqueous solubility dataset contains 9.982 unique compounds.

TISIGNER: Unleash the power of synthetic biology

Pytherm: An open-source scientific tool for thermodynamic modeling

Hansen Solubility Parameters in Python.

A multi-scale computational suite for macroscopic thermodynamic phase modeling and extraction evaluation

Ordinal Solvation Framework (OSF) for predicting polymer–solvent solvation behaviour using multi-resolution ordinal modelling and continuous interaction coordinates.

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

Prediction of multicomponent solubility for organic molecules (ML-based)

Molecule water solubility prediction using DeepChem.

Solubility and concentration database of common chemical substances.

Theoretical Equilibrium Lead Solubility Simulator (TELSS) Source Code

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.

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 …

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.

SolPepBench: a solvent-conditioned peptide solubility dataset and benchmark

Compatibility and solubility analyzer for agricultural biosolutions to ensure effective product mixing.

Repositório de desenvolvimento do HSPmol