SCREAM++ is an enhanced, high-performance software package for automated protein side-chain placement. It builds upon the scientific foundation of the original SCREAM (Side-Chain Rotamer Excitation Analysis Method), which predicts accurate side-chain conformations using rotamer libraries and a unique flat-bottom potential strategy. This new generation of SCREAM has been completely re-engineered from the ground up in Rust for superior memory safety, performance, and modern development practices, replacing the original C++ 98/Python 2 implementation.
The core mission of SCREAM++ is to provide a robust, reliable, and easy-to-use tool for researchers in computational biology, structural biology, and drug design.
- High-Accuracy Side-Chain Prediction: Implements the core Flat-Bottom Strategy to accurately model side-chain conformations, compensating for the discrete nature of rotamer libraries.
- Memory Safety & Performance: Written in Rust to eliminate entire classes of memory-related bugs and deliver performance comparable to, or exceeding, traditional C++ implementations.
- Multi-Scheme Support: Natively handles various charge schemes (CHARMM, AMBER, QEq) and force field parameters, using pre-optimized rotamer libraries for maximum self-consistency.
- Flexible Optimization Modes: Supports both global side-chain optimization and focused refinement within a defined binding site or region of interest.
- Modern Tooling: Managed by Cargo for simple, reproducible builds and dependency management.
- Multiple Interfaces:
- Standalone CLI: An easy-to-use command-line interface for standard prediction tasks.
- Python Package: A user-friendly Python API (via PyO3) for scripting, integration, and advanced workflows.
- C-Compatible Library: A C FFI layer for integration with C, C++, and other programming languages.
- Native Rust Crate: A core Rust library (
screampp) available on crates.io for direct use in other Rust-based scientific computing projects.
This project is licensed under the MIT License - see the LICENSE file for details.