📐 Symmetry-corrected RMSD in Python
☆124Oct 5, 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:
- ☆27May 15, 2019Updated 7 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆86Updated this week
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆25Oct 2, 2024Updated 2 years ago
- Adding hydrogens to molecular models☆64Nov 24, 2025Updated 10 months ago
- Benchmark set for relative free energy calculations.☆123May 22, 2024Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Protein Ligand INteraction Dataset and Evaluation Resource☆313Updated this week
- Calculation of interatomic interactions in molecular structures☆144Sep 3, 2024Updated 2 years ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆395Jul 31, 2026Updated 2 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆198Updated this week
- Plausibility checks for generated molecule poses.☆411Oct 3, 2026Updated last week
- SIMD instructions for faster distance calculations.☆25Apr 7, 2026Updated 6 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆548Updated 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
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Updated version of Silicos-it's shape-based alignment tool☆49Sep 27, 2025Updated last year
- Automated Adaptive Absolute alchemical Free Energy calculator☆132Oct 5, 2026Updated last week
- JSME Molecule Editor ipywidget for jupyter notebook☆13Jul 5, 2025Updated last year
- the simple alchemistry library☆248Jun 1, 2026Updated 4 months ago
- Open-source tool for synthons-based library design.☆91Jan 8, 2025Updated last year
- Contains relevant project files to publicly available tautomer database "Tautobase"☆24Nov 8, 2022Updated 3 years ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆722Jul 3, 2026Updated 3 months ago
- Materials for the oxford computational biochemistry course including python☆57Dec 13, 2022Updated 3 years ago
- The MDAnalysis Toolkits Registry☆19Oct 4, 2026Updated last week
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- It's a package for evaluation of predicted poses, right?☆79Jul 13, 2026Updated 2 months ago
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆156Nov 3, 2025Updated 11 months ago
- ☆18Jul 7, 2024Updated 2 years ago
- ☆39Jun 10, 2023Updated 3 years ago
- The Open Free Energy toolkit☆341Updated this week
- ☆20Jan 31, 2021Updated 5 years ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆309Dec 23, 2025Updated 9 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☆411Sep 6, 2026Updated last month
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆40Jun 17, 2026Updated 3 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆245Apr 21, 2026Updated 5 months ago
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆465Sep 11, 2026Updated last month
- ☆102Aug 23, 2024Updated 2 years ago
- Torsion Angular Bin Strings: Quantifying flexibility by introducing a discrete vector representation of a conformer's dihedral angles to …☆18Updated this week
- 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