Solubility and concentration database of common chemical substances.
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Updated
Feb 13, 2020 - Jupyter Notebook
Solubility and concentration database of common chemical substances.
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
Repositório de desenvolvimento do HSPmol
Molecule water solubility prediction using DeepChem.
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.
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.
Models in the paper: https://pubs.acs.org/doi/full/10.1021/acssuschemeng.2c05199
TISIGNER: Unleash the power of synthetic biology
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
Hansen Solubility Parameters in Python.
Pytherm: An open-source scientific tool for thermodynamic modeling
Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.
Curated solubility data from the Spring 2022/2204 CIS Classes
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