OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
Repository Index
47,133 repositories indexed
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The Agentic Scientist: Orchestrating Coding Agents for Automated Scientific (Co-)Discovery
Music discovery tool that provides recommendations based on selected Lidarr artists, using Spotify or LastFM.
AI-first external attack surface assessment with continuous discovery, evidence-based vulnerability validation, and developer-agent MCP integration.
- ai
- attack-surface-management
- bbot
- cybersecurity
Molecular Processing Made Easy.
- python
- molecule
- rdkit
- drug-discovery
Community Discovery Library
- community-discovery
- complex-networks
- community-evaluation
- cdlib
TranslatedOne zero-dependency MCP gateway CLI for every server and agent skill. Token optimization, tool discovery and context compression: 71,929 -> 581 tokens (-99.2%, measured), schemas stay out of context. One config for Claude Code, Codex, Cursor, every agent. 561KB, pure Python. | Zero-dependency CLI: manages all MCP tools and skills, and tool discovery saves 99.2% of tokens.
- mcp
- claude
- claude-code
- cursor
A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discovery.
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
- quantum-mechanics
- materials-informatics
- data-science
- machine-learning
LLM for Drug Editing, ICLR 2024
- chatgpt
- conversation
- drug
- drug-discovery
TransformerCPI: Improving compound–protein interaction prediction by sequence-based deep learning with self-attention mechanism and label reversal experiments(BIOINFORMATICS 2020) https://doi.org/10.1093/bioinformatics/btaa524
- self-attention
- compound-protein-interaction
- transformercpi
- structure-free-virtual-sreening
DiscoveryRSI: Recursively Learning to Discover Valuable Hypotheses
- agent-framework
- agentic-workflow
- aiforscience
- llm-agents
Cake Fuzzer is a project that is meant to help automatically and continuously discover vulnerabilities in web applications created based on specific frameworks with very limited false positives.
- cybersecurity
- hacking
- iast
- dast
TypeDB Bio: Biomedical Knowledge Graph
- bioinformatics
- knowledge-graph
- knowledge-base
- drug-discovery
MDNS implementation for MicroPython with Service Discovery
NeoDTI: Neural integration of neighbor information from a heterogeneous network for discovering new drug-target interactions
- computational-biology
- bioinformatics
- graph-convolution
- deep-learning
AI-powered platform for OSINT intelligence analysis. Features archive discovery with hypothesis-driven investigation, GLiNER entity extraction, Mapbox geospatial visualization, network analysis, and document processing. Built with FastAPI, Next.js, Weaviate, and DSPy.
- ai-agents
- document-processing
- dspy
- entity-extraction
Make your Chromecast devices discoverable and controllable via MQTT.
- chromecast
- chromecast-device
- python
- python3
Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.
- alphafold3
- docking
- drug-design
- drug-discovery
MicroPython module which allows to create Entites for HomeAssistant using MQTT Discovery
Generative models for transcriptomic-driven or protein-driven molecular design (PaccMann^RL).
- deep-reinforcement-learning
- generative-model
- vae
- molecule-generation
Python toolkit for discovering, monitoring, and controlling Tasmota devices via MQTT with CLI utilities and ready-to-use multi-arch Docker images
- automation
- cli
- control
- device-management