Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
- drug-discovery
- quantum-chemistry
- deep-learning
- biology
Repository Index
47,133 repositories indexed
1–24 of 24 · Most stars
Official git repository for Biopython (originally converted from CVS)
- python
- bioinformatics
- genomics
- biopython
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
- diffusion-models
- docking
- binding
- computational-biology
Biological foundation modeling from molecular to genome scale
ObsPy: A Python Toolbox for seismology/seismological observatories.
- seismology
- python
- observatories
- science
Brian is a free, open source simulator for spiking neural networks.
- python
- neuroscience
- science
- differential-equations
Math & CS awesome List, distinguished by proof and logic technique
Python package for graph neural networks in chemistry and biology
- deep-learning
- graph-neural-networks
- dgl
- cheminformatics
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
- deep-learning
- pytorch
- deep-chemistry
- graph-neural-network
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
Interactive network visualization in Python and Dash, powered by Cytoscape.js
- plotly-dash
- plotly
- dash
- cytoscape
Universal SKILL.md catalog for research workflows: literature review, research design, project memory, manuscript writing, and cross-agent delegation for Claude Code, Codex, Gemini, Cursor, OpenClaw, and generic AI clients.
- academic-writing
- ai-skills
- notebooklm
- obsidian
Tools for computational pathology
- machine-learning
- digital-pathology
- computational-pathology
- biomedical-image-processing
A dependency-free cross-platform swiss army knife for PDB files.
- python
- protein
- pdb
- bioinformatics
Parsers and algorithms for computational chemistry logfiles
- python
- computational-chemistry
- quantum-chemistry
The World's Most Comprehensive, Authoritative, and Structured Open Source Data Source Knowledge Base
- mcp
- data-sources
- ai
- awesome-list
Nellie: Automated organelle segmentation, tracking, and hierarchical feature extraction in 2D/3D live-cell microscopy
- biology
- fluorescence
- image-analysis
- image-processing
NeoDTI: Neural integration of neighbor information from a heterogeneous network for discovering new drug-target interactions
- computational-biology
- bioinformatics
- graph-convolution
- deep-learning
The Harmony Python library: a research tool for psychologists to harmonise data and questionnaire items. Open source.
- data-harmonization
- data-science
- depression
- harmonisation
MCP server for spatial transcriptomics analysis through natural language interfaces.
- bioinformatics
- cell-communication
- deconvolution
- machine-learning
Fast, deterministic cell-type deconvolution for million-bin spatial transcriptomics
- bioinformatics
- cell-type-deconvolution
- computational-biology
- deconvolution
Accurate segmentation of bacterial microscope images using deep learning synthetically generated image data.
- microscopy
- image-processing
- segmentation
- biology
Open-source simulation harness for testing AI agents. Simulate LLM and tool calls to test edge cases, failure paths, and agent logic without live API calls.
- ai-agents
- ai-testing
- llm
- llm-evaluation