kabsch algorithm
implementation of kabsch algorithm
Calculate and apply the optimal transformation matrix that minimizes the RMSD (root mean squared deviation) between two paired sets of points.
DSSP port to WASM
The Kabsch-Umeyama algorithm is a method for aligning and comparing the similarity between two sets of points. It finds the optimal translation, rotation and scaling by minimizing the root-mean-square deviation (RMSD) of the point pairs.
Ultra-lightweight WebAssembly kernel for cheminformatics: XYZ/PDB/SDF/SMILES/CML parsing, bond detection, ring & stereo analysis, fingerprints, 2D depiction
DSSP secondary-structure assignment from a PDB — Kabsch & Sander 8-state (H/B/E/G/I/T/S/-)
Protein and nucleic acid 3D structures for the Cyanea bioinformatics ecosystem
A high-performance, pure Rust library and CLI for full-atom protein side-chain packing using the DREIDING force field, Goldstein+Split DEE, and tree-decomposition DP—with native protein-ligand and protein-nucleic acid interface support.
A comprehensive Rust library for parsing and analyzing Protein Data Bank (PDB) files
High-performance 3D molecular conformer generation using ETKDG distance geometry
CLI tool for high-performance 3D molecular conformer generation
An algorithm for finding the optimal translation, rotation, and scaling that aligns two sets of points with minimum root-mean-square deviation (RMSD).
Braid's camera geometry and multi-view geometry (MVG) types and algorithms.
Parse, analyze, and transform molecular structure data (PDB, mmCIF, BinaryCIF, MRC)
Portable mixed-precision math, linear-algebra, & retrieval library with 2000+ SIMD kernels for x86, Arm, RISC-V, LoongArch, Power, & WebAssembly