{"repo":"molML/ChemLint","free":true,"listed":false,"github":"https://github.com/molML/ChemLint","clone":"git clone https://github.com/molML/ChemLint.git","description":"A molecular machine learning MCP server that enables LLMs to handle molecular data","language":"Python","stars":28,"topics":[],"license":"MIT","category":"mcp-servers","readme_excerpt":"🧬 ChemLint ChemLint — An MCP server that gives LLMs native access to cheminformatics and molecular ML tools --- Summary ChemLint transforms AI assistants into powerful molecular machine learning workbenches. Through the Model Context Protocol (MCP), LLMs gain the ability to manipulate molecular structures, calculate descriptors, train ML models, and generate comprehensive analysis reports — all through natural conversation. Simply chat with Claude Desktop (or any MCP client) to perform complex cheminformatics workflows that would normally require writing Python scripts and juggling multiple libraries. --- ✨ Key Features 🧪 Molecular Operations - SMILES Processing : Standardization, canonicalization, validation, 10-step cleaning pipelines - Molecular Descriptors : Simple (MW, LogP, TPSA) and complex (ECFP, MACCS, RDKit fingerprints) - Scaffold Analysis : Bemis-Murcko, generic scaffolds, cyclic skeletons with diversity metrics - Similarity & Clustering : Tanimoto similarity, DBSCAN, hierarchical, k-means, Butina clustering - Substructure Matching : SMARTS pattern detection with 88+ built-in functional groups 🤖 Machine Learning - 33 ML Algorithms : Classification & regression (RF, GBM, SVM, linear models, ensembles with uncertainty) - Cross-Validation : 6 strategies (k-fold, stratified, Monte Carlo, scaffold, cluster, leave-P-out) - Hyperparameter Tuning : Grid search, random search with customizable parameter spaces - Model Evaluation : 20+ metrics, confusion matrices, ROC cu","default_branch":null,"files":null,"tree":[],"storefront":"/r/molML","claimed":false,"request_supported":{"post":"https://gitbuyer.com/r/molML/ChemLint/request-supported","requests":0},"note":"indexed from public GitHub; nothing is for sale on this page. Clone it from GitHub. Paid listings live at /search."}