Science::Computational Chemistry::Cheminformatics

DNA and RNA sequence types and functions

DNA, RNA, and amino acid sequence types and functions

Save and load common biology file formats

Ewald SPME force calculations

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

Molecular dynamics

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.