MCP server that enables language models to interact with RDKit through natural language
☆41May 4, 2026Updated last month
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:
- Python-based GUI to collect Feedback of Chemist in Molecules☆54Oct 15, 2024Updated last year
- This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.☆68Jun 21, 2026Updated last week
- a python library for cheminformatics and machine learning☆17Apr 27, 2026Updated 2 months ago
- 📈 Uptime monitor and status page for Suliman Sharif, powered by @upptime☆19Updated this week
- ESM-driven Pocket Cross Similarity☆17Aug 11, 2025Updated 10 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.
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆31Jun 17, 2026Updated last week
- Cheminformatics tools that work natively with Google tools such as Sheets and BigQuery☆17Jul 12, 2024Updated last year
- scikit-learn classes for molecular vectorization using RDKit☆204Nov 2, 2025Updated 7 months ago
- Code for the paper "NovoMolGen: Rethinking Molecular Language Model Pretraining"☆26Jan 18, 2026Updated 5 months ago
- ☆53Mar 24, 2025Updated last year
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- Going through a setting up a basic cheminformatics pipeline for the target EGFR☆19Apr 1, 2025Updated last year
- FeNNol Pretrained Models Collection☆21Dec 17, 2025Updated 6 months ago
- A comprehensive Model Context Protocol (MCP) server providing advanced access to the ChEMBL chemical database.☆88Dec 21, 2025Updated 6 months ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- A Python toolbox to work with molecular similarity☆44Sep 9, 2025Updated 9 months ago
- Open Source Implementation of the Unique Ring Families Algorithm (Cheminformatics)☆18Aug 5, 2024Updated last year
- AutoCorrelation of Pharmacophore Features☆15Mar 6, 2023Updated 3 years ago
- ☆15Dec 29, 2022Updated 3 years ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- Machine learning workflows for the OpenADMET project☆53Updated this week
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated 11 months ago
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated last year
- Converts clipboard content to smiles and much more☆66Jun 6, 2024Updated 2 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- ☆15Dec 4, 2023Updated 2 years ago
- A validating SMILES parser, with support for incomplete SMILES☆30Jan 14, 2025Updated last year
- Implements the blood brain barrier score described in: J. Med. Chem. 2019, 62, 21, 9824-9836 (https://doi.org/10.1021/acs.jmedchem.9b0122…☆14Sep 27, 2020Updated 5 years ago
- Simple package for fast molecular similarity searches☆173Mar 11, 2026Updated 3 months ago
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆156May 9, 2026Updated last month
- Mordred port in cpp☆55Feb 27, 2025Updated last year
- LLM Agent that leverages cheminformatics tools to provide informed responses.☆52Apr 7, 2026Updated 2 months ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆55Jun 16, 2026Updated last week
- ☆23Oct 2, 2024Updated 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.
- ☆54Jan 17, 2026Updated 5 months ago
- a pipeline for running MD simulations in the presence of probe molecules for druggability assessment☆12Dec 10, 2025Updated 6 months ago
- ☆14Jan 11, 2022Updated 4 years ago
- Python Bash emulation for agents, a port of vercel-labs/just-bash☆55Jun 4, 2026Updated 3 weeks ago
- A comprehensive Model Context Protocol (MCP) server for accessing the PubChem chemical database. This server provides access to over 110 …☆42Dec 21, 2025Updated 6 months ago
- ☆46Apr 21, 2026Updated 2 months ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 4 months ago