More detail will be added here very soon!

The OpenFF Infrastructure team is preparing to make a 1.0 release of Interchange and a roadmap that describes major project objectives leading up to and following the milestone. We want to hear from u...

Storing arbitrary data on molecules, atoms, bonds, etc.

Searching unreasonably large chemical spaces in reasonable amounts of time.

Recently a team of us from Newcastle University were fortunate enough to enter the second Critical Assessment of Computational Hit-Finding Experiments (CACHE) Challenge. The full team comprised: Ben C...