Science::Computational Chemistry::Cheminformatics

Fast, explainable, route-free molecular synthesizability diagnostics.

Save and load common biology file formats

DNA, RNA, and amino acid sequence types and functions

A pure Rust library for DREIDING atom typing and molecular topology perception.

A pure Rust library and CLI that automates DREIDING force field parameterization by orchestrating structure repair, topology perception, and charge calculation for both biological and chemical systems.

Molecule data structures for computational chemistry and drug discovery

Install, run, and inspect computational biology and chemistry tools, e.g. AlphaFold, Boltz, RFdiffusion3, and ProteinMPNN

DNA and RNA sequence types and functions