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

Hansen Solubility Parameters in Python.

Pytherm: An open-source scientific tool for thermodynamic modeling

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

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.

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

Machine learning model to predict aqueous solubility of organic compounds

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.

ML notebooks (Kaggle Contributions) for cheminformatics

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 …

Official releases for HSP Desktop. A cross-platform GUI for Hansen Solubility Parameter analysis, powered by HSPiPy. Available for Windows, macOS, and Linux.

SolPepBench: a solvent-conditioned peptide solubility dataset and benchmark

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