📐 Symmetry-corrected RMSD in Python
☆118Jun 8, 2026Updated this week
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:
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆78Jun 3, 2026Updated last week
- Calculation of interatomic interactions in molecular structures☆135Sep 3, 2024Updated last year
- Benchmark set for relative free energy calculations.☆121May 22, 2024Updated 2 years ago
- Protein Ligand INteraction Dataset and Evaluation Resource☆292May 28, 2026Updated 2 weeks ago
- Auto3D generates low-energy conformers from SMILES/SDF☆193Jan 22, 2026Updated 4 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆361Mar 21, 2026Updated 2 months ago
- This repo is deprecated. I move the work to support molstar in nglview: https://github.com/nglviewer/nglview☆12Dec 3, 2024Updated last year
- Plausibility checks for generated molecule poses.☆381Mar 7, 2026Updated 3 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆503May 19, 2026Updated 3 weeks ago
- The Open Free Energy toolkit☆297Jun 5, 2026Updated last week
- Updated version of Silicos-it's shape-based alignment tool☆47Sep 27, 2025Updated 8 months ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Nov 11, 2021Updated 4 years ago
- JSME Molecule Editor ipywidget for jupyter notebook☆12Jul 5, 2025Updated 11 months ago
- the simple alchemistry library☆240Jun 1, 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.
- Adding hydrogens to molecular models☆62Nov 24, 2025Updated 6 months ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆688Oct 30, 2025Updated 7 months ago
- The MDAnalysis Toolkits Registry☆19Jun 7, 2026Updated last week
- Materials for the oxford computational biochemistry course including python☆51Dec 13, 2022Updated 3 years ago
- ☆39Jun 10, 2023Updated 3 years ago
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆156Nov 3, 2025Updated 7 months ago
- This repo contains the codes to run solvation free energy prediction.☆12May 1, 2022Updated 4 years ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆35Mar 24, 2025Updated last year
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆296Dec 23, 2025Updated 5 months ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm☆397Sep 16, 2025Updated 8 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆240Apr 21, 2026Updated last month
- A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dicti…☆80Updated this week
- ☆20Jan 31, 2021Updated 5 years ago
- Some useful RDKit functions☆234Jun 1, 2026Updated last week
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- ☆100Aug 23, 2024Updated last year
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆433May 20, 2026Updated 3 weeks ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Jun 26, 2024Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆20Nov 14, 2024Updated last year
- A benchmark dataset for protein-ligand co-folding prediction☆70Aug 13, 2025Updated 10 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆75Apr 21, 2026Updated last month
- Bokeh extensions to plot molecules easily☆11Jul 14, 2025Updated 10 months ago
- Diffusion model based protein-ligand flexible docking method☆117Oct 30, 2024Updated last year
- MoleculeKit: Your favorite molecule manipulation kit☆237Updated this week
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆67Sep 5, 2022Updated 3 years ago