Repository Index

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

API Condenser / Reverse Proxy using Kestrel and Consul, Including light weight consul lib

• consul
• kestrel
• leader
• service-discovery

LLM for Drug Editing, ICLR 2024

• chatgpt
• conversation
• drug
• drug-discovery

Code for "Predicting Cellular Responses to Novel Drug Perturbations at a Single-Cell Resolution", NeurIPS 2022.

• disentanglement
• drug-discovery
• genomics
• perturbation

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

Optimising chemical reactions using machine learning

• chemistry
• machine-learning
• optimization
• bayesian-optimization

DiscoveryRSI: Recursively Learning to Discover Valuable Hypotheses

• agent-framework
• agentic-workflow
• aiforscience
• llm-agents

A safe way to execute functions asynchronously, recovering them in case of panic. It also provides an error stack aiming to facilitate fail causes discovery.

• go
• async
• hacktoberfest

Content discovery and fuzzing with HTTP/3 support (100k requests per second)

Blazing fast GraphQL discovery & fingerprinting toolbox.

• discovery
• fingerprinting
• graphql
• graphql-tools

Please note that the warc-indexer tool & code is now supported by NetArchiveSuite. The 'warc-indexer' directory and code that exists in this repo is now only for reference. For support and issues of 'warc-indexer', please communicate with NetArchiveSuite.

A curated list of Omarchy themes. Discover, share, and contribute to a growing collection of themes for Omarchy—all in one place. Inspired by other awesome lists, this repository helps users explore and enhance their Omarchy experience with beautiful, community-driven themes.

Agent skill for discovering TadaPay Marketplace merchants and products

Network swarm that automagically discovers other peers on the network using multicast dns

Experimental HTTP protocol for AI agents: operation discovery, concurrency policy and human-priority scheduling.

Some tools one can use for doing microservices with Vert.x

We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.

• ai-aided-drug-discovery
• awesome
• drug-discovery
• molecular-docking

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

Easy way to integrate pagination with dummy views in CollectionView, make Instagram "Discover" within minutes.

TypeDB Bio: Biomedical Knowledge Graph

• bioinformatics
• knowledge-graph
• knowledge-base
• drug-discovery

MDNS implementation for MicroPython with Service Discovery

A microservice (sidecar) that helps instantly determine the status of your PostgreSQL hosts including whether they are alive, which one is the master, which ones are replicas, and how far each replica is lagging behind the master.

• c
• master-replica
• pg
• postgresql

NeoDTI: Neural integration of neighbor information from a heterogeneous network for discovering new drug-target interactions

• computational-biology
• bioinformatics
• graph-convolution
• deep-learning