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Message Passing Neural Networks for Molecule Property Prediction
- machine-learning
- chemistry
- neural-networks
- drug-discovery
Libraries to help developers express architectural abstractions in Java code
- architecture
- java
- domain-driven-design
Python package for graph neural networks in chemistry and biology
- deep-learning
- graph-neural-networks
- dgl
- cheminformatics
Molecular Processing Made Easy.
- python
- molecule
- rdkit
- drug-discovery
Universal cheminformatics toolkit, utilities and database search tools
- indigo
- bingo
- cheminformatics
- chemistry
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
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"
Molecule Validation and Standardization
- rdkit
- python
- chemistry
- cheminformatics
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
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
ChemMine Tools: open source web framework for small molecule analysis
WebGL molecule viewer made with Babylon.js
Generative models for transcriptomic-driven or protein-driven molecular design (PaccMann^RL).
- deep-reinforcement-learning
- generative-model
- vae
- molecule-generation
Accelerated similarity searching of small molecules (bioconductor package)