📐 Symmetry-corrected RMSD in Python
☆118Jun 22, 2026Updated last month
Alternatives and similar repositories for spyrmsd
Users that are interested in spyrmsd are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆27May 15, 2019Updated 7 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆81Jul 6, 2026Updated 2 weeks ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆23Oct 2, 2024Updated last year
- Adding hydrogens to molecular models☆64Nov 24, 2025Updated 8 months ago
- Benchmark set for relative free energy calculations.☆121May 22, 2024Updated 2 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Protein Ligand INteraction Dataset and Evaluation Resource☆299Updated this week
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆365Jul 14, 2026Updated last week
- Calculation of interatomic interactions in molecular structures☆137Sep 3, 2024Updated last year
- Auto3D generates low-energy conformers from SMILES/SDF☆195Jul 11, 2026Updated last week
- Plausibility checks for generated molecule poses.☆389Mar 7, 2026Updated 4 months ago
- SIMD instructions for faster distance calculations.☆25Apr 7, 2026Updated 3 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆511Updated this week
- This repo is deprecated. I move the work to support molstar in nglview: https://github.com/nglviewer/nglview☆12Dec 3, 2024Updated last year
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Nov 11, 2021Updated 4 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.
- Updated version of Silicos-it's shape-based alignment tool☆47Sep 27, 2025Updated 9 months ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆123Updated this week
- JSME Molecule Editor ipywidget for jupyter notebook☆12Jul 5, 2025Updated last year
- the simple alchemistry library☆241Jun 1, 2026Updated last month
- Open-source tool for synthons-based library design.☆90Jan 8, 2025Updated last year
- Contains relevant project files to publicly available tautomer database "Tautobase"☆23Nov 8, 2022Updated 3 years ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆703Jul 3, 2026Updated 3 weeks ago
- Materials for the oxford computational biochemistry course including python☆52Dec 13, 2022Updated 3 years ago
- The MDAnalysis Toolkits Registry☆19Updated this week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- It's a package for evaluation of predicted poses, right?☆78Jul 13, 2026Updated last week
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆156Nov 3, 2025Updated 8 months ago
- ☆17Jul 7, 2024Updated 2 years ago
- The Open Free Energy toolkit☆311Updated this week
- ☆39Jun 10, 2023Updated 3 years ago
- ☆20Jan 31, 2021Updated 5 years ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆300Dec 23, 2025Updated 7 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆35Mar 24, 2025Updated last year
- Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm☆402Jul 14, 2026Updated last week
- 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.
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆445Jul 5, 2026Updated 2 weeks ago
- ☆35Jun 17, 2026Updated last month
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆241Apr 21, 2026Updated 3 months ago
- Torsion Angular Bin Strings: Quantifying flexibility by introducing a discrete vector representation of a conformer's dihedral angles to …☆17Jun 5, 2026Updated last month
- ☆101Aug 23, 2024Updated last year
- This repo contains the codes to run solvation free energy prediction.☆13May 1, 2022Updated 4 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago