MoleculeKit: Your favorite molecule manipulation kit
☆237Aug 7, 2026Updated this week
Alternatives and similar repositories for moleculekit
Users that are interested in moleculekit are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- HTMD: Programming Environment for Molecular Discovery☆276Updated this week
- Interaction Fingerprints for protein-ligand complexes and more☆530Aug 1, 2026Updated last week
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆715Apr 21, 2026Updated 3 months ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆336Jan 7, 2026Updated 7 months ago
- Scoring of shape and ESP similarity with RDKit☆236Aug 19, 2025Updated 11 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.
- Converts an xyz file to an RDKit mol object☆301Jan 22, 2025Updated last year
- A command line application to launch molecular dynamics simulations with OpenMM☆40Apr 7, 2022Updated 4 years ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆372Jul 31, 2026Updated last week
- Open Drug Discovery Toolkit☆470Dec 13, 2022Updated 3 years ago
- Protein surface topographical mapping tool☆29Aug 17, 2023Updated 2 years ago
- PDBFixer fixes problems in PDB files☆668Mar 10, 2026Updated 5 months ago
- ☆38Mar 21, 2021Updated 5 years ago
- A deep learning framework for molecular docking☆960Jun 29, 2026Updated last month
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆276Apr 16, 2026Updated 3 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm☆404Aug 3, 2026Updated last week
- CReM: chemically reasonable mutations framework☆280Jul 9, 2026Updated last month
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆168Apr 7, 2023Updated 3 years ago
- A Python Package for Protein Dynamics Analysis☆554Updated this week
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆225Mar 4, 2026Updated 5 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆242Apr 21, 2026Updated 3 months ago
- Python macromolecular parsing (with .pdb/.cif/.mmtf parsing and production)☆106Dec 7, 2023Updated 2 years ago
- Deep generative models of voxel grids for structure-based drug discovery☆238Mar 10, 2023Updated 3 years ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆407Updated 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.
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆708Jul 3, 2026Updated last month
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆144Nov 10, 2025Updated 9 months ago
- MD trajectory analysis using protein-ligand Interaction Fingerprints☆77Sep 23, 2025Updated 10 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆60Updated this week
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆450Jul 5, 2026Updated last month
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆286Oct 30, 2023Updated 2 years ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆1,047Jul 23, 2026Updated 2 weeks ago
- Auto3D generates low-energy conformers from SMILES/SDF☆195Updated this week
- 3D pharmacophore signatures and fingerprints☆118May 8, 2025Updated last year
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Molecular Processing Made Easy.☆545May 20, 2026Updated 2 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆207Jun 28, 2026Updated last month
- Explainer for black box models that predict molecule properties☆354Apr 1, 2026Updated 4 months ago
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆328Jan 4, 2024Updated 2 years ago
- Some useful RDKit functions☆236Jun 1, 2026Updated 2 months ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆203Jul 6, 2023Updated 3 years ago
- A Python package for calculating molecular features☆235Updated this week