pyRMSD is a small Python package that aims to offer an integrative and efficient way of performing RMSD calculations of large sets of structures. It is specially tuned to do fast collective RMSD calculations, as pairwise RMSD matrices.
☆28Aug 20, 2020Updated 5 years ago
Alternatives and similar repositories for pyRMSD
Users that are interested in pyRMSD are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Julia tools for reading Crystallographic Information Framework (CIF) files and dictionaries☆15Apr 10, 2026Updated 2 weeks ago
- Julia utilities for reading in and analyzing Gromacs simulation results☆18Oct 3, 2020Updated 5 years ago
- The Biochemical Library (BCL) integrates traditional small molecule cheminformatics tools with machine learning-based quantitative struct…☆37Feb 14, 2024Updated 2 years ago
- SST2 implementation in openmm☆20Jan 19, 2026Updated 3 months ago
- Ångström, a Python package for molecular architecture and visualization☆18May 15, 2020Updated 5 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Source code for MutPred2.0☆16Mar 27, 2025Updated last year
- A free energy command line tool using alchemlyb☆17Dec 11, 2022Updated 3 years ago
- Bondorder and formal charge determination for molecules☆10Jan 16, 2022Updated 4 years ago
- This repo contains the collection of codes to find designer interfacial mutations☆17Sep 4, 2023Updated 2 years ago
- Molecular kaleidoscope☆15Apr 11, 2018Updated 8 years ago
- Python bindings for TNG file format☆13Oct 14, 2025Updated 6 months ago
- ☆13Dec 18, 2019Updated 6 years ago
- Flexible Artificial Intelligence Docking☆18Aug 27, 2025Updated 8 months ago
- Statistical Mechanics for Chemistry and Biology☆13Updated this week
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Exercises on Python coding☆74Jul 7, 2022Updated 3 years ago
- ☆26May 9, 2022Updated 3 years ago
- scripts to visualise results of alphafold2 and 3 multimer runs☆18May 28, 2024Updated last year
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆15Jun 15, 2019Updated 6 years ago
- Quantum-chemistry methods in Julia. Based on Rick Muller's PyQuante2☆21Apr 9, 2021Updated 5 years ago
- Experiments in protein folding through language modeling☆10Dec 10, 2021Updated 4 years ago
- Educational Notes on Molecular Modeling☆13Nov 19, 2020Updated 5 years ago
- Python script that receives a molecular dynamics or Monte Carlo trajectory and performs agglomerative clustering to classify similar stru…☆29Nov 1, 2025Updated 5 months ago
- Repo hosting the MetFrag website☆10Apr 6, 2026Updated 3 weeks ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- A unified and modular interface to homology modelling software☆12Sep 27, 2023Updated 2 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- Biological file format specimens for testing packages, and functions to assist in testing.☆15Nov 18, 2025Updated 5 months ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Oct 11, 2022Updated 3 years ago
- Automated omics-scale protein modeling and simulation setup.☆53Sep 20, 2021Updated 4 years ago
- The BiomolecularStructures package provides several Bioinformatics-related modules for Julia.☆12Jun 13, 2017Updated 8 years ago
- molecule design for fluorescence☆12Nov 22, 2021Updated 4 years ago
- Some notes (cookbook) for pyMol. Protein Crystallography course.☆17Jun 19, 2021Updated 4 years ago
- Python package for working with nucleic acid structural designs.☆16Apr 24, 2018Updated 8 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆17Apr 10, 2024Updated 2 years ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆21Apr 9, 2026Updated 2 weeks ago
- Sequence-based protein solubility prediction using multidimensional embedding☆13Apr 19, 2021Updated 5 years ago
- Use AlphaFold by Deep Mind in Batch Mode + Multiprocessing☆23Aug 5, 2021Updated 4 years ago
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 3 years ago
- A Prot paper related materials☆11Sep 5, 2022Updated 3 years ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆41Aug 11, 2023Updated 2 years ago