Repository Index

The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)

• ai-for-science
• diffusion-models
• drug-design
• equivariant-networks

Open Frontier Biomolecular Intelligence

TranslatedZongzhu (宗主, "sect leader"): a Grok Bot voice terminal on the Waveshare 1.75C round-screen ESP32, with blinking eye expressions, subtitles and spoken readout, including firmware and backend source code (2.5.2.9)

• amoled
• desktop-robot
• esp32
• esp32-s3

Present your progress bars in arc mode with information and total control.

MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)

A curated list of resources for machine learning for small-molecule drug discovery

• awesome-list
• machine-learning
• cheminformatics
• drug-discovery

Graph-based molecule modeling toolkit for cheminformatics

• cheminformatics
• molecular-modeling
• chemistry
• toolkit

Associated Repository for "Translation between Molecules and Natural Language"

A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discovery.

Molecule Validation and Standardization

• rdkit
• python
• chemistry
• cheminformatics

Open source tumor evidence matching for sequencing labs and hospitals without molecular tumor boards. Research prototype; oncologist review required.

• bioinformatics
• cancer-research
• computational-biology
• drug-repurposing

Simple RDKit molecule editor GUI using PySide

LLM for Drug Editing, ICLR 2024

• chatgpt
• conversation
• drug
• drug-discovery

Brotli compression library for Go (RFC 7932), pure Go, no cgo, encoder + decoder, highly optimized

• brotli
• compression
• go
• decompression

Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.

• cheminformatics
• dft-calculations
• automation
• feature

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

IsoHill is a new isometric engine for Flash Player 11 [molehill] built on top of the open 2D framework Starling. Features: Plugins - engine-wide modifications, Includes a TMX [CVS export] parser, Components - dynamic logic can be added and removed from IsoSprites, Virtually unlimited layers, Anti-aliasing of isometric tiles, deterministic framework, Mipmapping, and under BSD license

React molecule-components based on Material-ui.

• material-ui
• react-molecule-components
• react
• typescript

The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.

CGRs, molecules and reactions manipulation

The d-SEAMS C++ core engine

• molecular-dynamics-simulation
• molecular-dynamics
• trajectory-analysis
• lua

ChemMine Tools: open source web framework for small molecule analysis

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

WebGL molecule viewer made with Babylon.js