MCP server that enables language models to interact with RDKit through natural language
☆42May 4, 2026Updated 5 months ago
Alternatives and similar repositories for rdkit-mcp-server
Users that are interested in rdkit-mcp-server are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Mordred port in cpp☆59Aug 26, 2026Updated last month
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 7 months ago
- Going through a setting up a basic cheminformatics pipeline for the target EGFR☆19Apr 1, 2025Updated last year
- Recursive LLMs for Retrosynthesis☆32Sep 27, 2026Updated last week
- ☆40Feb 20, 2026Updated 7 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆18Jul 7, 2024Updated 2 years ago
- Reproducible cleaning and standardization of SMILES-based chemical datasets☆23Apr 15, 2026Updated 5 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆36Sep 1, 2026Updated last month
- Large scale chemical space visualization using BBLean clustering based linear maps.☆29Sep 18, 2026Updated 3 weeks ago
- This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.☆73Updated this week
- LLM Agent that leverages cheminformatics tools to provide informed responses.☆52Apr 7, 2026Updated 6 months ago
- ☆20Feb 27, 2026Updated 7 months ago
- BitBIRCH clustering algorithm☆132Oct 21, 2025Updated 11 months ago
- Fast Molecular Property Prediction with mordredcommunity☆61Dec 12, 2025Updated 9 months ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Generate Simple Pharmacophore Models with RDKit☆51Sep 30, 2026Updated last week
- ☆52Jun 15, 2026Updated 3 months ago
- ☆16Jun 23, 2025Updated last year
- A comprehensive Model Context Protocol (MCP) server for accessing the PubChem chemical database. This server provides access to over 110 …☆47Dec 21, 2025Updated 9 months ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆54Oct 15, 2024Updated last year
- A collection of cheminformatics utility functions for use with marimo notebooks☆25Aug 21, 2026Updated last month
- ☆13Dec 29, 2022Updated 3 years ago
- Absorption, fluorescence and phosphorescence spectrum simulations. Intersystem crossing (ISC) rate calculations. Förster radius and singl…☆10Updated this week
- ☆38Mar 26, 2026Updated 6 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.
- [ICML 2026 GenBio Workshop] Official Implementation for "Harmonic Torsional Diffusion for Protein-Ligand Flexible Docking"☆17Jun 30, 2026Updated 3 months ago
- Selection language for RDKit☆17Mar 20, 2026Updated 6 months ago
- Machine learning desktop application for molecular property prediction and analysis☆23Aug 30, 2025Updated last year
- Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"☆13Jun 5, 2023Updated 3 years ago
- Quantum-mechanical molecular representations☆32Jun 19, 2026Updated 3 months ago
- A comprehensive Model Context Protocol (MCP) server providing advanced access to the ChEMBL chemical database.☆89Dec 21, 2025Updated 9 months ago
- Official repository for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Scie…☆104Jul 15, 2025Updated last year
- Implementations of different GNNs from scratch for chemists☆182Sep 2, 2026Updated last month
- ☆55Sep 19, 2025Updated last year
- 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.
- LillyMol Public Code☆18Updated this week
- ☆68Mar 18, 2025Updated last year
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆168May 9, 2026Updated 5 months ago
- ☆54Mar 24, 2025Updated last year
- ☆17May 19, 2026Updated 4 months ago
- a pipeline for running MD simulations in the presence of probe molecules for druggability assessment☆12Dec 10, 2025Updated 9 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆88Mar 18, 2026Updated 6 months ago