Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
☆565Jan 31, 2026Updated last month
Alternatives and similar repositories for rmsd
Users that are interested in rmsd are comparing it to the libraries listed below
Sorting:
- Converts an xyz file to an RDKit mol object☆297Jan 22, 2025Updated last year
- Parsers and algorithms for computational chemistry logfiles☆393Updated this week
- PDBFixer fixes problems in PDB files☆626Oct 30, 2025Updated 4 months ago
- Semiempirical Extended Tight-Binding Program Package☆764Jan 30, 2026Updated last month
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆128Feb 11, 2026Updated 3 weeks ago
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 years ago
- Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.☆16Aug 8, 2017Updated 8 years ago
- A dependency-free cross-platform swiss army knife for PDB files.☆446Feb 3, 2026Updated last month
- automated reaction profile generation☆198Feb 19, 2026Updated 2 weeks ago
- ATOM3D: tasks on molecules in three dimensions☆318Mar 2, 2023Updated 3 years ago
- Molecular structure optimizer☆130Dec 17, 2022Updated 3 years ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆383Updated this week
- A Python Package for Protein Dynamics Analysis☆533Updated this week
- Geometry optimization code that includes the TRIC coordinate system☆204Feb 1, 2026Updated last month
- MoleculeKit: Your favorite molecule manipulation kit☆236Feb 25, 2026Updated last week
- Auto3D generates low-energy conformers from SMILES/SDF☆187Jan 22, 2026Updated last month
- An open library for the analysis of molecular dynamics trajectories☆705Updated this week
- Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm☆382Sep 16, 2025Updated 5 months ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆687Jan 7, 2026Updated 2 months ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆17Aug 28, 2019Updated 6 years ago
- McDock: Simple Monte Carlo docking algorithm in C++☆11Feb 10, 2017Updated 9 years ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆538Feb 19, 2025Updated last year
- A collection of QM data for training potential functions☆190Feb 25, 2026Updated last week
- code for single-ended and double-ended molecular GSM☆66Feb 21, 2026Updated 2 weeks ago
- ☆80Feb 26, 2024Updated 2 years ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆352Updated this week
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆216Jul 29, 2024Updated last year
- A Python package for calculating molecular features☆218Jan 9, 2026Updated 2 months ago
- 📐 Symmetry-corrected RMSD in Python☆111Dec 22, 2025Updated 2 months ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆41Updated this week
- Python macromolecular parsing (with .pdb/.cif/.mmtf parsing and production)☆106Dec 7, 2023Updated 2 years ago
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆166Feb 16, 2026Updated 3 weeks ago
- Open Babel is a chemical toolbox designed to speak the many languages of chemical data.☆1,288Mar 4, 2025Updated last year
- Python API for the extended tight binding program package☆125Sep 3, 2024Updated last year
- A deep learning framework for molecular docking☆867Feb 26, 2026Updated last week
- SchNetPack - Deep Neural Networks for Atomistic Systems☆911Updated this week
- C-library for calculating Solvent Accessible Surface Areas☆179Nov 15, 2025Updated 3 months ago
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆298Dec 9, 2025Updated 3 months ago
- SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It supports diverse software pack…☆11Oct 13, 2017Updated 8 years ago