software

Molecular dynamics simulations of interfacial competition of excipients on drug surfaces

Python package, website, and paper code for fast solubility prediction of drug molecules

Open-source toolkit for simulating and analyzing upconverting nanoparticle emission using kinetic Monte Carlo methods

Population balance model for simulating and analyzing batch crystallization processes

Python package to visualize and explain RDKit VSA molecular descriptor atomic contributions

Fast molecular property prediction using mordredcommunity descriptors and deep learning