Compute and filter molecular properties for quantum dot ligands
Flamingo allows screening hundreds of thousands of smiles in a short time by filtering the candidates using as criteria the presence (of absence) of different functional molecular groups or the numerical value of molecular properties like the synthesizability score, drug-likeness, etc.
More efficient lighting and solar energy conversion devices
Ceiba and its command-line interface Ceiba-cli solve the problem of computing, storing, and securely sharing computationally expensive simulation results.
Swan is a Python package to create statistical models to predict molecular properties