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1. caltechmsc/screampp caltechmsc/screampp Public

   SCREAM++ is an enhanced software package for automated protein side-chain placement. It predicts accurate side-chain conformations using rotamer libraries and a flat-bottom potential strategy, now ...

   Rust 3

2. caltechmsc/dreid-forge caltechmsc/dreid-forge Public

   A high-performance, pure Rust library for automated DREIDING force field parameterization. It orchestrates structure repair, topology perception, and partial atomic charge calculation to produce si...

   Rust 1

3. bio-forge bio-forge Public

   A high-performance, pure Rust toolkit for standardizing and preparing biomolecular systems (proteins & nucleic acids). It heals missing atoms, resolves protonation states, adds solvation, and unifi...

   Rust 4

4. caltechmsc/dreid-typer caltechmsc/dreid-typer Public

   A high-performance, pure Rust library for assigning DREIDING atom types and perceiving molecular topologies, including bonds, angles, and a critical distinction between proper and improper dihedrals.

   Rust 4

5. caltechmsc/cheq caltechmsc/cheq Public

   A high-performance, pure Rust library for calculating dynamic partial atomic charges using the Charge Equilibration (QEq) method, applicable to any molecular system.

   Rust 6

6. sto-ns sto-ns Public

   A lightweight, no-std, pure Rust mathematical kernel for the exact evaluation of two-center Coulomb integrals over ns Slater-type orbitals. Features a zero-allocation, physics-agnostic implementati...

   Rust 1