📐 Symmetry-corrected RMSD in Python
☆115Apr 27, 2026Updated last 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.☆76Apr 6, 2026Updated 3 weeks ago
- Calculation of interatomic interactions in molecular structures☆126Sep 3, 2024Updated last year
- Protein Ligand INteraction Dataset and Evaluation Resource☆285Updated this week
- Auto3D generates low-energy conformers from SMILES/SDF☆192Jan 22, 2026Updated 3 months ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆353Mar 21, 2026Updated last month
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- 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.☆376Mar 7, 2026Updated last month
- Interaction Fingerprints for protein-ligand complexes and more☆497Apr 27, 2026Updated last week
- Updated version of Silicos-it's shape-based alignment tool☆47Sep 27, 2025Updated 7 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 9 months ago
- Benchmark set for relative free energy calculations.☆120May 22, 2024Updated last year
- the simple alchemistry library☆237Jan 23, 2026Updated 3 months ago
- The Open Free Energy toolkit☆282Updated this week
- 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-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆676Oct 30, 2025Updated 6 months ago
- The MDAnalysis Toolkits Registry☆19Apr 26, 2026Updated last week
- Materials for the oxford computational biochemistry course including python☆51Dec 13, 2022Updated 3 years ago
- ☆39Jun 10, 2023Updated 2 years ago
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆156Nov 3, 2025Updated 6 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
- Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm☆391Sep 16, 2025Updated 7 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆297Dec 23, 2025Updated 4 months 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.
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆233Apr 21, 2026Updated last week
- A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dicti…☆79Feb 28, 2026Updated 2 months ago
- ☆20Jan 31, 2021Updated 5 years ago
- Some useful RDKit functions☆228Updated this week
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- ☆97Aug 23, 2024Updated last year
- A benchmark dataset for protein-ligand co-folding prediction☆58Aug 13, 2025Updated 8 months ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Jun 26, 2024Updated last year
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆416Apr 3, 2026Updated last month
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆20Nov 14, 2024Updated last year
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆73Apr 21, 2026Updated last week
- Bokeh extensions to plot molecules easily☆10Jul 14, 2025Updated 9 months ago
- MoleculeKit: Your favorite molecule manipulation kit☆236Updated this week
- Diffusion model based protein-ligand flexible docking method☆118Oct 30, 2024Updated last year
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆222Mar 4, 2026Updated 2 months ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆63Sep 5, 2022Updated 3 years ago