Molecules, data, and code.

Matching 1,000 molecules against 50,000 SMARTS queries, from a 77-second RDKit loop through pattern fingerprints, roaring bitmaps, PostgreSQL and inverted indexes to a native Rust pipeline that does the whole run in 0.6 s.

How to package a locked Pixi environment in Docker, convert it to a Singularity SIF image, and run reproducible OpenMM workloads on HPC systems.