Production-ready platform for agentic workflow development.

100+ RAG interview questions with answers.

Community-contributed extensions to the Chemprop machine learning package

LangChain4j is an open-source Java library that simplifies the integration of LLMs into Java applications through a unified API, providing access to popular LLMs and vector databases. It makes impl…

A Python pipeline for molecular library generation, descriptor calculation, QSAR modeling, and chemical similarity analysis.

A reactive notebook for Python — run reproducible experiments, query with SQL, execute as a script, deploy as an app, and version with git. Stored as pure Python. All in a modern, AI-native editor.

Cheminformatic extension to SQLAlchemy

📚 Freely available programming books

A Python wrapper for the Chemistry Development Kit (CDK)

Tutorial Files

Expose your FastAPI endpoints as Model Context Protocol (MCP) tools, with Auth!

A curated list of free courses with certifications. Also available at https://free-certifications.com/

Materials for teaching computer-assisted retrosynthesis.

REST API for any Postgres database

A Model Context Protocol (MCP) server implementation for Oracle database operations

Analyzing chemical databases and predicting reaction conditions with cheminformatics

Catalog of Open Source Molecular Modeling Projects

Simple package for fast molecular similarity searches

Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.

Machine Learning in Drug Discovery Resources 2024

This repository contains KNIME workflows for chemical database characterization: including descriptor calculation, Bemis-Murcko scaffold identification, PAINS detection, MACCS fingerprint calculati…

The Chemistry Development Kit

Apache ECharts is a powerful, interactive charting and data visualization library for browser